Page last updated: 2024-08-03 16:57:36
gsk525762a
Description
molibresib: mimicks acetylated histones; structure in first source [MeSH]
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide : no description available [CHeBI]
Cross-References
Synonyms (63)
| Synonym |
|---|
| HY-13032 |
| bet inhibitor gsk525762 |
| gsk525762 |
| i-bet 762 |
| gsk-525762 |
| molibresib |
| gsk-525762a |
| CHEMBL1232461 , |
| gsk525762a |
| 2-[(4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-n-ethylacetamide |
| EAM , |
| bdbm50365463 |
| SCHEMBL1872390 |
| NCGC00263621-02 |
| 2YEK |
| CS-0717 , |
| S7189 , |
| gtpl7033 |
| i-bet-762 |
| i-bet762 |
| CCG-208698 |
| 2-[(4s)-6-(4-chlorophenyl)-1-methyl-8-(methyloxy)-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-n-ethylacetamide |
| AAAQFGUYHFJNHI-SFHVURJKSA-N |
| gsk 525762a |
| 1260907-17-2 |
| 3P5O |
| (s)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide |
| unii-5qio6srz2r |
| (4s)-6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide |
| 4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-, (4s)- |
| molibresib [usan] |
| molibresib [who-dd] |
| molibresib [inn] |
| 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4hbenzo(f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-4-yl)-n-ethylacetamide |
| 5QIO6SRZ2R , |
| AC-32712 |
| AKOS025404837 |
| J-005327 |
| DTXSID60677590 |
| EX-A462 |
| gsk-525762a (i-bet 762) |
| CHEBI:95082 |
| BP-23442 |
| i-bet762, >=98% (hplc) |
| NCGC00263621-04 |
| (s)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo-[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide |
| SW220225-1 |
| 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide |
| BCP07337 |
| mfcd22417091 |
| Q27078016 |
| AS-16364 |
| molibresib (usan) |
| D11326 |
| gsk-525762a(i-bet-762) |
| (4s)-6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide |
| nsc-774829 |
| nsc774829 |
| 4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-, (4s)- |
| NCGC00263621-06 |
| molibresib (i-bet-762) |
| 2-[(7s)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0,2,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-n-ethylacetamide |
| EN300-20050078 |
Drug Classes (1)
| Class | Description |
|---|
| benzodiazepine | A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring. |
Protein Targets (14)
Potency Measurements
Inhibition Measurements
Activation Measurements
Bioassays (284)
| Assay ID | Title | Year | Journal | Article |
|---|
| AID1383802 | Inhibition of BRD4 in human TY82 or NCI-H1299 cells assessed as reduction in PD-L1 protein expression at 0.2 to 1 uM after 24 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1672362 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as tumor volume at 40 mg/kg, po QD for 25 days (Rvb = 2189 +/- 604 mm3) | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1672396 | Drug uptake in tumor tissue of CB17 SCID mouse xenografted with human Kasumi-1 cells at 40 mg/kg, po QD for 25 days and measured after 24 hrs post last dose | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1535619 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD2 bromodomain1 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID1672415 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as inhibition of tumor growth at 10 mg/kg, po QD for 29 days | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID773629 | Inhibition of human CYP1A2 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1918626 | Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay | 2022 | Journal of medicinal chemistry, 11-24, Volume: 65, Issue:22
ISSN: 1520-4804 | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. |
| AID773655 | Clearance in rat hepatocytes after 120 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773621 | Genotoxicity in Salmonella typhimurium TA98 by Ames test in presence of rat S9 mix | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1535626 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged SMARCA4 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID692861 | Binding affinity to BET | 2012 | ACS medicinal chemistry letters, Sep-13, Volume: 3, Issue:9
ISSN: 1948-5875 | Bromodomains: are readers right for epigenetic therapy? |
| AID1286395 | Inhibition of human His-tagged BRD4 bromodomain 2 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by FRET assay | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation. |
| AID705336 | Binding affinity to His6-tagged BRD4 expressed in Escherichia coli by isothermal colorimetric analysis | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID773664 | Fraction unbound in human blood at 1000 ng/ml by equilibrium dialysis method | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1230002 | Displacement of FAM-labeled ZBA248 from BRD3 BD2 (306 to 417 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID773656 | Clearance in human liver microsomes after 30 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1534669 | Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 1362 residues) expressed in baculovirus infected insect cells using histone H4 peptide as substrate by alpha screen assay | 2019 | European journal of medicinal chemistry, Feb-01, Volume: 163ISSN: 1768-3254 | Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors. |
| AID773650 | AUC (0 to infinity) in CD rat at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719436 | Binding affinity to human partial length BRD3-BD1 (P24 to E144 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1400168 | Inhibition of N-terminal His-tagged BRD4 (BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay | 2018 | Journal of medicinal chemistry, 09-27, Volume: 61, Issue:18
ISSN: 1520-4804 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine. |
| AID1565541 | Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1719445 | Stability of compound in human liver microsomes assessed as parent compound remaining after 1 hr | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID773622 | Genotoxicity in Salmonella typhimurium TA1535 by Ames test in presence of rat S9 mix | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773651 | AUC (0 to infinity) in beagle dog at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1565548 | Antiproliferative activity against human MM1S cells assessed as cell growth inhibition after 4 days by CCK8 assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID773623 | Genotoxicity in Salmonella typhimurium TA1537 by Ames test in presence of rat S9 mix | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1196537 | Inhibition of BRD3 (unknown origin) by fluorescence anisotrophy | 2015 | Journal of medicinal chemistry, Feb-12, Volume: 58, Issue:3
ISSN: 1520-4804 | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization. |
| AID773637 | Terminal half life in cynomolgus monkey at 2 mg/kg, iv after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773614 | Genotoxicity in Escherichia coli WP2uvrA pKM101 by Ames test | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1368370 | Cytotoxicity against human Loucy cells assessed as reduction in cell viability after 5 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID1230018 | Cytotoxicity against human MV4-11 cells harboring MLL1 fusion gene assessed as growth inhibition after 4 days by CellTiter-Glo luminescent assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1368369 | Cytotoxicity against human 697 cells assessed as reduction in cell viability after 5 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID773662 | Clearance in mouse liver microsomes after 30 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1784035 | Metabolic stability in rat hepatocytes assessed as intrinsic clearance per g liver tissue at 0.5 uM measured upto 120 mins by LC-MS/MS analysis | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID1229998 | Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID773616 | Genotoxicity in Salmonella typhimurium TA98 by Ames test | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1230004 | Binding affinity to biotinylated BRD2 BD2 (349 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID706718 | AUC (infinity) in mouse | 2012 | Journal of medicinal chemistry, Nov-26, Volume: 55, Issue:22
ISSN: 1520-4804 | Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions. |
| AID1664717 | Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured aft | 2020 | Bioorganic & medicinal chemistry, 08-01, Volume: 28, Issue:15
ISSN: 1464-3391 | Design, synthesis and biological evaluation of novel 6-phenyl-1,3a,4,10b-tetrahydro-2H-benzo[c]thiazolo[4,5-e]azepin-2-one derivatives as potential BRD4 inhibitors. |
| AID772237 | Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs | 2013 | ACS medicinal chemistry letters, Sep-12, Volume: 4, Issue:9
ISSN: 1948-5875 | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors. |
| AID1784031 | Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID1719435 | Binding affinity to human partial length BRD2-BD1 (K71 to N194 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1784033 | Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA as substrate incubated for 15 to 60 mins by fluorometric assay | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID705339 | Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID773612 | Passive permeability of the compound | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1230008 | Binding affinity to biotinylated BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1672363 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as tumor weight at 40 mg/kg, po QD for 25 days (Rvb = 2.57 +/-0.27 g) | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1535624 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID1280130 | Binding affinity to N-terminal His6-tagged-BRD4 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1535625 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged CREBBP assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID773630 | Inhibition of human CYP2C9 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1464711 | Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay | 2017 | Bioorganic & medicinal chemistry letters, 10-15, Volume: 27, Issue:20
ISSN: 1464-3405 | Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment. |
| AID1230010 | Binding affinity to biotinylated ATAD2A (981 to 1108 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1672409 | Toxicity in CB17 SCID mouse xenografted with human Kasumi-1 cells assessed body weight loss at 40 mg/kg, po QD for 25 days | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1280129 | Binding affinity to full length N-terminal His6-tagged-BRD2 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID773653 | Clearance in cynomolgus monkey hepatocytes after 120 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1784034 | Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using DEF as probe substrate incubated for 15 to 60 mins by fluorometric assay | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID692067 | Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID773663 | Fraction unbound in dog blood at 1000 ng/ml by equilibrium dialysis method | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773665 | Fraction unbound in mouse blood at 1000 ng/ml by equilibrium dialysis method | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1196536 | Inhibition of BRD2 (unknown origin) by fluorescence anisotrophy | 2015 | Journal of medicinal chemistry, Feb-12, Volume: 58, Issue:3
ISSN: 1520-4804 | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization. |
| AID1409982 | Antiproliferative activity against human C4-2B cells after 96 hrs by Cell-Titer glo reagent based luminescence assay | 2018 | ACS medicinal chemistry letters, Mar-08, Volume: 9, Issue:3
ISSN: 1948-5875 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. |
| AID773617 | Genotoxicity in Salmonella typhimurium TA1537 by Ames test | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1418204 | Cytotoxicity against human MV411 cells after 72 hrs by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry letters, 11-15, Volume: 28, Issue:21
ISSN: 1464-3405 | Discovery and lead identification of quinazoline-based BRD4 inhibitors. |
| AID706719 | Half life in mouse | 2012 | Journal of medicinal chemistry, Nov-26, Volume: 55, Issue:22
ISSN: 1520-4804 | Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions. |
| AID1672411 | Antiproliferative activity against human Kasumi-1 cells after 72 hrs by Celltiter-Glo assay | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1280110 | Binding affinity to BRD2 bromodomain 1 V103A mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID773658 | Clearance in cynomolgus monkey liver microsomes after 30 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773649 | AUC (0 to infinity) in cynomolgus monkey at 2 mg/kg, iv and 5 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1383780 | Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1280131 | Binding affinity to N-terminal His6-tagged-BRD4 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1535620 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD2 bromodomain2 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID1392194 | Inhibition of BRD4-BD1 in human Raji cells assessed as downregulation of MYC gene expression by PCR method | 2018 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 28, Issue:10
ISSN: 1464-3405 | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. |
| AID705340 | Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID773641 | Volume of distribution in cynomolgus monkey at 2 mg/kg, iv and 5 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1371238 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay | 2017 | Journal of medicinal chemistry, 05-11, Volume: 60, Issue:9
ISSN: 1520-4804 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. |
| AID1368368 | Cytotoxicity against human NALM16 cells assessed as reduction in cell viability after 5 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID773666 | Fraction unbound in rat blood at 1000 ng/ml by equilibrium dialysis mehod | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773671 | Antiinflammatory activity against human PBMC cells assessed as LPS-induced IL-6 production by chemiluminescence assay | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773619 | Genotoxicity in Escherichia coli WP2uvrA pKM101 by Ames test in presence of rat S9 mix | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773647 | Blood clearance in CD rat at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1383800 | Antiproliferative activity against human TY82 cells after 72 hrs by CCK8 assay | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1632392 | Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay | 2016 | Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17
ISSN: 1520-4804 | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153). |
| AID773628 | Inhibition of human CYP2D6 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID772239 | Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA | 2013 | ACS medicinal chemistry letters, Sep-12, Volume: 4, Issue:9
ISSN: 1948-5875 | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors. |
| AID1230009 | Binding affinity to biotinylated CREBBP (1043 to 1159 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1359742 | Inhibition of BRD4 bromodomain-1 (unknown origin) by FRET assay | 2018 | European journal of medicinal chemistry, May-25, Volume: 152ISSN: 1768-3254 | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer. |
| AID1719444 | Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1229997 | Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID705346 | Inhibition of His6-tagged BRD4 expressed in Escherichia coli after 60 mins by fluorescence anisotropy assay | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID1392192 | Half life in mouse liver microsomes | 2018 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 28, Issue:10
ISSN: 1464-3405 | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. |
| AID1565544 | Binding affinity to human recombinant BRD3 BD2 (306 to 417 residues) by fluorescence polarization assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1230001 | Displacement of FAM-labeled ZBA248 from BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1719447 | Binding affinity to human partial length BRD2-BD2 (E348 to D455 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1371236 | Growth inhibition of human MOLM13 cells after 4 days by WST-8 assay | 2017 | Journal of medicinal chemistry, 05-11, Volume: 60, Issue:9
ISSN: 1520-4804 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. |
| AID773632 | Solubility of the compound in fed state simulated intestinal fluid at pH 6.5 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1286396 | Inhibition of human His-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by FRET assay | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation. |
| AID1565580 | Antitumour activity against human MV4-11 cells xenografted in BALB/c nu/nu mouse assessed as tumour growth inhibition at 60 mg/kg, po via gavage administered once daily for 6 days by vernier caliper method relative to control | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1230019 | Cytotoxicity against human MOLM13 cells harboring MLL1 fusion gene assessed as growth inhibition after 4 days by CellTiter-Glo luminescent assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1280119 | Binding affinity to BRD2 bromodomain 2 W370F mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID705338 | Binding affinity to His6-tagged BRD2 expressed in Escherichia coli by isothermal colorimetric analysis | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID1719454 | Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1535623 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID1652348 | Antitumor activity against human MCF7:TAM1 cells xenografted in ovariectomized athymic Nude-Foxn1 mouse assessed as tumor growth inhibition at 50 mg/kg/day, po administered via gavage for 4 weeks in presence of fulvestrant | 2020 | Journal of medicinal chemistry, 07-09, Volume: 63, Issue:13
ISSN: 1520-4804 | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib. |
| AID773613 | Antiinflammatory activity against po dosed Sprague-Dawley rat immunoinflammatory model assessed as inhibition of KLH-induced ear swelling administered qd for 7 days measured 24 hrs post KLH challenge relative to control | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1280111 | Binding affinity to BRD2 bromodomain 1 L110I mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID705347 | Inhibition of His6-tagged BRD3 expressed in Escherichia coli after 60 mins by fluorescence anisotropy assay | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID1535629 | Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by ALPHA screen assay | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID656142 | Upregulation of ApoA1 expression in human HepG2 cells assessed as concentration required to increase 70% of luciferase activity after 18 hrs by luciferase reporter gene assay | 2012 | Bioorganic & medicinal chemistry letters, Apr-15, Volume: 22, Issue:8
ISSN: 1464-3405 | From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151. |
| AID773635 | Oral bioavailability in CD rat at 3 mg/kg after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1280113 | Binding affinity to BRD2 bromodomain 1 W097F mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID692068 | Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID1672361 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as inhibition of tumor growth at 10 mg/kg, po QD for 25 days | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1383799 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 assay | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1719443 | Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID773652 | Clearance in human hepatocytes after 120 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1565545 | Binding affinity to human recombinant BRD2 BD1 (72 to 205 residues) by fluorescence polarization assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID650001 | Displacement of acetylated histone peptide from BRD2-BD1,2 by FRET assay | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
| AID1409984 | Antiproliferative activity against human 22Rv1 cells after 96 hrs by Cell-Titer glo reagent based luminescence assay | 2018 | ACS medicinal chemistry letters, Mar-08, Volume: 9, Issue:3
ISSN: 1948-5875 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. |
| AID692066 | Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID1704653 | Displacement of tetra-acetylated Histone H4 peptide from BRD4 (unknown origin) incubated for 1 hr by FRET analysis | 2020 | Journal of medicinal chemistry, 12-10, Volume: 63, Issue:23
ISSN: 1520-4804 | Sulfoximines as Rising Stars in Modern Drug Discovery? Current Status and Perspective on an Emerging Functional Group in Medicinal Chemistry. |
| AID1565546 | Binding affinity to human recombinant BRD2 BD2 (349 to 460 residues) by fluorescence polarization assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID650002 | Displacement of acetylated histone peptide from BRD3-BD1,2 by FRET assay | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
| AID1565542 | Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1230005 | Binding affinity to biotinylated BRD3 BD1 (24 to 144 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID773645 | Blood clearance in cynomolgus monkey at 2 mg/kg, iv and 5 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719448 | Binding affinity to human partial length BRD3-BD2 (G306 to P416 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID773625 | Time-dependent inhibition of human CYP3A4 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1565543 | Binding affinity to human recombinant BRD3 BD1 (24 to 144 residues) by fluorescence polarization assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1409983 | Antiproliferative activity against human LNCAP cells after 96 hrs by Cell-Titer glo reagent based luminescence assay | 2018 | ACS medicinal chemistry letters, Mar-08, Volume: 9, Issue:3
ISSN: 1948-5875 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. |
| AID773640 | Terminal half life in Balb/c mouse at 1 mg/kg, iv after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773639 | Terminal half life in CD rat at 1 mg/kg, iv after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1368367 | Cytotoxicity against human NALM6 cells assessed as reduction in cell viability after 5 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID1784037 | Metabolic stability in human hepatocytes assessed as intrinsic clearance per g liver tissue at 0.5 uM measured upto 120 mins by LC-MS/MS analysis | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID1632394 | Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay | 2016 | Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17
ISSN: 1520-4804 | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153). |
| AID1280115 | Binding affinity to N-terminal His6-tagged BRD2 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID692056 | Induction of human ApoA1 gene expression in stably transfected human HepG2 cells coexpressing luciferase reporter gene after 18 hrs by luminescence assay | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID773670 | Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773620 | Genotoxicity in Salmonella typhimurium TA100 by Ames test in presence of rat S9 mix | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1400167 | Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay | 2018 | Journal of medicinal chemistry, 09-27, Volume: 61, Issue:18
ISSN: 1520-4804 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine. |
| AID773642 | Volume of distribution in beagle dog at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1632393 | Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay | 2016 | Journal of medicinal chemistry, 09-08, Volume: 59, Issue:17
ISSN: 1520-4804 | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153). |
| AID649994 | Binding affinity to BRD2-BD1,2 by isothermal titration calorimetry | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
| AID773636 | Oral bioavailability in Balb/c mouse at 3 mg/kg after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719455 | Inhibition of IL-6 production in LPS-induced human PBMC preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1565540 | Antiproliferative activity against human MV4-11 cells assessed as cell growth inhibition after 4 days by CCK8 assay | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1371243 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay | 2017 | Journal of medicinal chemistry, 05-11, Volume: 60, Issue:9
ISSN: 1520-4804 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. |
| AID731807 | Binding affinity to human BRD4 1/2 bromodomain by FRET assay | 2013 | Journal of medicinal chemistry, Apr-25, Volume: 56, Issue:8
ISSN: 1520-4804 | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. |
| AID773644 | Volume of distribution in Balb/c mouse at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719456 | Inhibition of MCP-1 production in LPS-induced human PBMC preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID773646 | Blood clearance in beagle dog at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773624 | Time-dependent inhibition of human CYP2D6 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1383814 | Antitumor activity against human MM1S cells xenografted in SCID mouse assessed as relative tumor volume at 80 mg/kg, ip administered daily for 21 days relative to control | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1368371 | Cytotoxicity against human BJ cells assessed as reduction in cell viability after 3 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID1535628 | Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID1392196 | Cytotoxicity against human HL60 cells by MTS assay | 2018 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 28, Issue:10
ISSN: 1464-3405 | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. |
| AID773661 | Clearance in rat liver microsomes after 30 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID692058 | Induction of human ApoA1 protein synthesis in human HepG2 cells assessed as neosynthesised radiolabeled protein secretion after 6 hrs by SDS PAGE analysis in presence of [35S]methionine | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID1383801 | Inhibition of BRD4 in human TY82 cells assessed as reduction in c-Myc mRNA expression at 0.2 to 1 uM after 24 hrs by RT-PCR analysis | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1230000 | Displacement of FAM-labeled ZBA248 from BRD2 BD2 (349 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1672369 | Cytotoxicity against human MV4-11 cells assessed as inhibition of cell viability | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1418203 | Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method | 2018 | Bioorganic & medicinal chemistry letters, 11-15, Volume: 28, Issue:21
ISSN: 1464-3405 | Discovery and lead identification of quinazoline-based BRD4 inhibitors. |
| AID650003 | Displacement of acetylated histone peptide from BRD4-BD1,2 by FRET assay | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
| AID1383779 | Inhibition of BRD4 in human TY82 cells assessed as reduction in c-Myc protein expression at 0.2 to 1 uM after 24 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1499132 | Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells at 1 uM incubated in dark for 4 hrs by fluorescence anisotropy assay relative to control | 2017 | European journal of medicinal chemistry, Sep-08, Volume: 137ISSN: 1768-3254 | Discovery of a series of dihydroquinoxalin-2(1H)-ones as selective BET inhibitors from a dual PLK1-BRD4 inhibitor. |
| AID1565586 | Selectivity index, ratio of Ki for human recombinant BRD3 BD2 (306 to 417 residues) to Ki for human recombinant BRD3 BD1 (24 to 144 residues) | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1230003 | Binding affinity to biotinylated BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1719453 | Binding affinity to human partial length CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1499131 | Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay | 2017 | European journal of medicinal chemistry, Sep-08, Volume: 137ISSN: 1768-3254 | Discovery of a series of dihydroquinoxalin-2(1H)-ones as selective BET inhibitors from a dual PLK1-BRD4 inhibitor. |
| AID1400169 | Inhibition of N-terminal His-tagged BRD4 (BD1/BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay | 2018 | Journal of medicinal chemistry, 09-27, Volume: 61, Issue:18
ISSN: 1520-4804 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine. |
| AID773634 | Oral bioavailability in cynomolgus monkey at 5 mg/kg after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1368372 | Cytotoxicity against HEK293 cells assessed as reduction in cell viability after 3 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID649995 | Binding affinity to BRD3-BD1,2 by isothermal titration calorimetry | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
| AID1672410 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as tumor volume at 10 mg/kg, po QD for 29 days (Rvb = 1734 +/- 220 mm3) | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID649996 | Binding affinity to BRD4-BD1,2 by isothermal titration calorimetry | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
| AID773626 | Inhibition of human CYP3A4 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719451 | Binding affinity to human partial length BRDT-BD1 (N21 to E137 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1535627 | Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID773618 | Genotoxicity in Salmonella typhimurium TA1535 by Ames test | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719450 | Binding affinity to human partial length BRD4-BD2 (K333 to E460 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1280114 | Binding affinity to BRD2 bromodomain 1 W097H mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1672365 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as tumor weight at 10 mg/kg, po administered for 25 days (Rvb = 2.57 +/- 0.27 g) | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1672368 | Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID705337 | Binding affinity to His6-tagged BRD3 expressed in Escherichia coli by isothermal colorimetric analysis | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID1565549 | Selectivity index, ratio of Ki for human recombinant BRD2 BD1 (72 to 205 residues) to Ki for human recombinant BRD2 BD2 (349 to 460 residues) | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1368373 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after 3 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID773654 | Clearance in dog hepatocytes after 120 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID705341 | Inhibition of His6-tagged BRD2 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID1464713 | Antiproliferative activity against human THP1 cells | 2017 | Bioorganic & medicinal chemistry letters, 10-15, Volume: 27, Issue:20
ISSN: 1464-3405 | Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment. |
| AID773627 | Inhibition of human CYP2C19 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1229999 | Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1664719 | Antiproliferative activity against human HL60 cells assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay | 2020 | Bioorganic & medicinal chemistry, 08-01, Volume: 28, Issue:15
ISSN: 1464-3391 | Design, synthesis and biological evaluation of novel 6-phenyl-1,3a,4,10b-tetrahydro-2H-benzo[c]thiazolo[4,5-e]azepin-2-one derivatives as potential BRD4 inhibitors. |
| AID773660 | Clearance in dog liver microsomes after 30 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1230007 | Binding affinity to biotinylated BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1664718 | Antiproliferative activity against human MV4-11 cells assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay | 2020 | Bioorganic & medicinal chemistry, 08-01, Volume: 28, Issue:15
ISSN: 1464-3391 | Design, synthesis and biological evaluation of novel 6-phenyl-1,3a,4,10b-tetrahydro-2H-benzo[c]thiazolo[4,5-e]azepin-2-one derivatives as potential BRD4 inhibitors. |
| AID1719446 | Inhibition of human ERG stably expressed in CHO cells at holding potential of -80 mV incubated for 12 mins | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1784030 | Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID1565547 | Selectivity index, ratio of Ki for human recombinant BRD4 BD1 (44 to 168 residues) to Ki for human recombinant BRD4 BD2 (333 to 460 residues) | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1784036 | Metabolic stability in dog hepatocytes assessed as intrinsic clearance per g liver tissue at 0.5 uM measured upto 120 mins by LC-MS/MS analysis | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID1719442 | Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID773633 | Oral bioavailability in beagle dog at 3 mg/kg after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773638 | Terminal half life in beagle dog at 1 mg/kg, iv after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1918627 | Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay | 2022 | Journal of medicinal chemistry, 11-24, Volume: 65, Issue:22
ISSN: 1520-4804 | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. |
| AID1570965 | Inhibition of BRD4 in human MM1S cells assessed as down regulation of c-Myc expression after 1 hr by Western blot analysis | 2018 | MedChemComm, Nov-01, Volume: 9, Issue:11
ISSN: 2040-2511 | Targeting Brd4 for cancer therapy: inhibitors and degraders. |
| AID1371237 | Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay | 2017 | Journal of medicinal chemistry, 05-11, Volume: 60, Issue:9
ISSN: 1520-4804 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. |
| AID1368366 | Cytotoxicity against human HD-MB03 cells assessed as reduction in cell viability after 5 days by CellTiter-Glo assay | 2018 | Bioorganic & medicinal chemistry, 01-01, Volume: 26, Issue:1
ISSN: 1464-3391 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. |
| AID773659 | AUC (0 to infinity) in Balb/c mouse at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773631 | Solubility of the compound in simulated gastric fluid at pH 1.6 | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1535622 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD3 bromodomain2 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID705348 | Inhibition of His6-tagged BRD2 expressed in Escherichia coli after 60 mins by fluorescence anisotropy assay | 2012 | Journal of medicinal chemistry, Jan-26, Volume: 55, Issue:2
ISSN: 1520-4804 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. |
| AID706902 | Induction of human ApoA1 gene expression in stably transfected human HepG2 cells coexpressing luciferase reporter gene after 18 hrs by luminescence assay | 2012 | Journal of medicinal chemistry, Nov-26, Volume: 55, Issue:22
ISSN: 1520-4804 | Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions. |
| AID1672414 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as tumor weight at 10 mg/kg, po QD for 29 days (Rvb = 2.1+/- 0.3 g) | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1499135 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 assay | 2017 | European journal of medicinal chemistry, Sep-08, Volume: 137ISSN: 1768-3254 | Discovery of a series of dihydroquinoxalin-2(1H)-ones as selective BET inhibitors from a dual PLK1-BRD4 inhibitor. |
| AID1672393 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as tumor volume at 10 mg/kg, po QD for 25 days (Rvb = 2189 +/- 604 mm3) | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1196538 | Inhibition of BRD4 (unknown origin) by fluorescence anisotrophy | 2015 | Journal of medicinal chemistry, Feb-12, Volume: 58, Issue:3
ISSN: 1520-4804 | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization. |
| AID773648 | Blood clearance in Balb/c mouse at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1719449 | Binding affinity to human partial length BRD4-BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1383803 | Inhibition of BRD4 in human TY82 or NCI-H1299 cells assessed as reduction in PD-L1 mRNA expression at 0.2 to 1 uM after 24 hrs by RT-PCR analysis | 2018 | European journal of medicinal chemistry, Apr-25, Volume: 150ISSN: 1768-3254 | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. |
| AID1280116 | Binding affinity to BRD2 bromodomain 2 V376A mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID773643 | Volume of distribution in CD rat at 1 mg/kg, iv and 3 mg/kg, po after 1 hr | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1280109 | Binding affinity to N-terminal His6-tagged BRD2 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1464712 | Antiproliferative activity against human TY82 cells | 2017 | Bioorganic & medicinal chemistry letters, 10-15, Volume: 27, Issue:20
ISSN: 1464-3405 | Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment. |
| AID1499136 | Antiproliferative activity against human TY82 cells after 72 hrs by CCK8 assay | 2017 | European journal of medicinal chemistry, Sep-08, Volume: 137ISSN: 1768-3254 | Discovery of a series of dihydroquinoxalin-2(1H)-ones as selective BET inhibitors from a dual PLK1-BRD4 inhibitor. |
| AID1719452 | Binding affinity to human partial length BRDT-BD2 (K250 to E382 residues) expressed in bacterial expression system by BROMOscan method | 2021 | Bioorganic & medicinal chemistry, 03-15, Volume: 34ISSN: 1464-3391 | Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model. |
| AID1280117 | Binding affinity to BRD2 bromodomain 2 L383I mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1496253 | Inhibition of BRD4 (unknown origin) | 2018 | Bioorganic & medicinal chemistry, 07-23, Volume: 26, Issue:12
ISSN: 1464-3391 | Straightforward hit identification approach in fragment-based discovery of bromodomain-containing protein 4 (BRD4) inhibitors. |
| AID1280120 | Binding affinity to BRD2 bromodomain 2 W370H mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1565582 | Toxicity in BALB/c nu/nu mouse xenografted with human MV4-11 cells assessed as decrease in body weight at 60 mg/kg, po via gavage once daily for 6 days and measured every 2 to 3 days relative to control | 2019 | European journal of medicinal chemistry, Nov-15, Volume: 182ISSN: 1768-3254 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. |
| AID1359741 | Antiproliferative activity against human LNCAP cells | 2018 | European journal of medicinal chemistry, May-25, Volume: 152ISSN: 1768-3254 | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer. |
| AID773667 | Solubility of the compound in FaSSIF at pH 6.5 after 16 hrs by HPLC analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID773615 | Genotoxicity in Salmonella typhimurium TA100 by Ames test | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID1784032 | Solubility of the compound in FaSSIF at pH 6.5 measured after 30 mins by HPLC analysis | 2021 | Journal of medicinal chemistry, 08-26, Volume: 64, Issue:16
ISSN: 1520-4804 | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. |
| AID1230006 | Binding affinity to biotinylated BRD3 BD2 (306 to 417 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometry method | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1280128 | Binding affinity to full length N-terminal His6-tagged-BRD2 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1392193 | Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay | 2018 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 28, Issue:10
ISSN: 1464-3405 | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. |
| AID1280118 | Binding affinity to BRD2 bromodomain 2 L383A mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID1289189 | Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 by FRET assay | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors. |
| AID1280112 | Binding affinity to BRD2 bromodomain 1 L110A mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells using acetylated H4 histone peptide substrate at 10 uM by SYPRO orange staining based differential scanning fluorimetry | 2016 | Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4
ISSN: 1520-4804 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. |
| AID773657 | Clearance in mouse hepatocytes after 120 mins by LC/MS/MS analysis | 2013 | Journal of medicinal chemistry, Oct-10, Volume: 56, Issue:19
ISSN: 1520-4804 | Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. |
| AID692057 | Induction of human LDL-R gene expression in stably transfected human HepG2 cells coexpressing luciferase reporter gene at 0.001 to 10 uM after 18 hrs by luminescence assay | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID1230020 | Cytotoxicity against human K562 cells harboring BCR-ABL fusion gene assessed as growth inhibition after 4 days by CellTiter-Glo luminescent assay | 2015 | Journal of medicinal chemistry, Jun-25, Volume: 58, Issue:12
ISSN: 1520-4804 | Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. |
| AID1672364 | Antitumor activity against human Kasumi-1 cells xenografted in CB17 SCID mouse assessed as inhibition of tumor growth at 40 mg/kg, po QD for 25 days | 2019 | Bioorganic & medicinal chemistry letters, 05-15, Volume: 29, Issue:10
ISSN: 1464-3405 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases. |
| AID1535621 | Binding affinity to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD3 bromodomain1 assessed as change in melting temperature at 30 uM measured after 30 mins by SYPRO orange dye based differential scanning fluorimetry | 2019 | Bioorganic & medicinal chemistry, 02-01, Volume: 27, Issue:3
ISSN: 1464-3391 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. |
| AID1347091 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SJ-GBM2 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347099 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB1643 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1745845 | Primary qHTS for Inhibitors of ATXN expression | 2022 | The Journal of biological chemistry, 08, Volume: 298, Issue:8
ISSN: 1083-351X | |
| AID1347097 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Saos-2 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1296008 | Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening | 2020 | SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1
ISSN: 2472-5560 | Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening. |
| AID1347107 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh30 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347082 | qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: LASV Primary Screen - GLuc reporter signal | 2020 | Antiviral research, 01, Volume: 173ISSN: 1872-9096 | A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity. |
| AID1347086 | qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lymphocytic Choriomeningitis Arenaviruses (LCMV): LCMV Primary Screen - GLuc reporter signal | 2020 | Antiviral research, 01, Volume: 173ISSN: 1872-9096 | A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity. |
| AID1347104 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for RD cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347089 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for TC32 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347095 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB-EBc1 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1508630 | Primary qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: Secreted ER Calcium Modulated Protein (SERCaMP) assay | 2021 | Cell reports, 04-27, Volume: 35, Issue:4
ISSN: 2211-1247 | A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome. |
| AID1347098 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-SH cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1508591 | NCATS Rat Liver Microsome Stability Profiling | 2020 | Scientific reports, 11-26, Volume: 10, Issue:1
ISSN: 2045-2322 | Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models. |
| AID1346987 | P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen | 2019 | Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111 | A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. |
| AID1347103 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for OHS-50 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347092 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for A673 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347154 | Primary screen GU AMC qHTS for Zika virus inhibitors | 2020 | Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490 | Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors. |
| AID1508612 | NCATS Parallel Artificial Membrane Permeability Assay (PAMPA) Profiling | 2017 | Bioorganic & medicinal chemistry, 02-01, Volume: 25, Issue:3
ISSN: 1464-3391 | Highly predictive and interpretable models for PAMPA permeability. |
| AID1347101 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-12 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347094 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-37 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347083 | qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: Viability assay - alamar blue signal for LASV Primary Screen | 2020 | Antiviral research, 01, Volume: 173ISSN: 1872-9096 | A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity. |
| AID1347108 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh41 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1346986 | P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen | 2019 | Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111 | A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. |
| AID1347090 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for DAOY cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347105 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for MG 63 (6-TG R) cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347096 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for U-2 OS cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347093 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-MC cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347102 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh18 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347106 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for control Hh wild type fibroblast cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347100 | qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for LAN-5 cells | 2018 | Oncotarget, Jan-12, Volume: 9, Issue:4
ISSN: 1949-2553 | Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing. |
| AID1347160 | Primary screen NINDS Rhodamine qHTS for Zika virus inhibitors | 2020 | Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490 | Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors. |
| AID1347159 | Primary screen GU Rhodamine qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay | 2020 | Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490 | Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors. |
| AID1347411 | qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: primary screen against the NCATS Mechanism Interrogation Plate v5.0 (MIPE) Libary | 2020 | ACS chemical biology, 07-17, Volume: 15, Issue:7
ISSN: 1554-8937 | High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle. |
| AID1645848 | NCATS Kinetic Aqueous Solubility Profiling | 2019 | Bioorganic & medicinal chemistry, 07-15, Volume: 27, Issue:14
ISSN: 1464-3391 | Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity. |
| AID1345665 | Human bromodomain containing 4 (Bromodomain kinase (BRDK) family) | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID1346122 | Human bromodomain containing 3 (Bromodomain kinase (BRDK) family) | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID1345662 | Human bromodomain containing 2 (Bromodomain kinase (BRDK) family) | 2011 | Journal of medicinal chemistry, Jun-09, Volume: 54, Issue:11
ISSN: 1520-4804 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. |
| AID977611 | Experimentally measured binding affinity data (Kd) for protein-ligand complexes derived from PDB | 2010 | Nature, Dec-23, Volume: 468, Issue:7327
ISSN: 1476-4687 | Suppression of inflammation by a synthetic histone mimic. |
| AID1745854 | NCATS anti-infectives library activity on HEK293 viability as a counter-qHTS vs the C. elegans viability qHTS | 2023 | Disease models & mechanisms, 03-01, Volume: 16, Issue:3
ISSN: 1754-8411 | In vivo quantitative high-throughput screening for drug discovery and comparative toxicology. |
| AID1745855 | NCATS anti-infectives library activity on the primary C. elegans qHTS viability assay | 2023 | Disease models & mechanisms, 03-01, Volume: 16, Issue:3
ISSN: 1754-8411 | In vivo quantitative high-throughput screening for drug discovery and comparative toxicology. |
| AID977611 | Experimentally measured binding affinity data (Kd) for protein-ligand complexes derived from PDB | 2012 | Bioorganic & medicinal chemistry, Mar-15, Volume: 20, Issue:6
ISSN: 1464-3391 | Development of live-cell imaging probes for monitoring histone modifications. |
Research
Studies (115)
| Timeframe | Studies, This Drug (%) | All Drugs % |
|---|
| pre-1990 | 0 (0.00) | 18.7374 |
| 1990's | 0 (0.00) | 18.2507 |
| 2000's | 0 (0.00) | 29.6817 |
| 2010's | 89 (77.39) | 24.3611 |
| 2020's | 26 (22.61) | 2.80 |
Study Types
| Publication Type | This drug (%) | All Drugs (%) |
|---|
| Trials | 4 (3.42%) | 5.53% |
| Reviews | 4 (3.42%) | 6.00% |
| Case Studies | 0 (0.00%) | 4.05% |
| Observational | 0 (0.00%) | 0.25% |
| Other | 109 (93.16%) | 84.16% |
| Substance | Studies | Classes | Roles | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| chlordiazepoxide | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gyki 52466 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lorazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cm 7116 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sch 16134 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| telenzepine | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| temazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlordesmethyldiazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetrazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ketazolam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| doxefazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pinazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| metaclazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-aminonitrazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-desmethylclobazam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 20-1815 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-acetamidonitrazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| afdx 116 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tifluadom | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| afdx 384 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aq-ra 741 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| auranthine | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-aminoclonazepam | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 214662 | | benzenes;
benzodiazepine;
imidazoles;
nitrile;
sulfonamide;
thiophenes | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 11-[2-[4-(2-aminoethyl)-1-piperazinyl]-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,4-bis(4-methoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7,8-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-phenyl-3H-1,5-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 364373 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cycloanthranilylproline | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(2-hydroxyphenyl)-8,9-dimethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-amine | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[3-(4-chlorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]benzamide | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-chloro-5-(4-fluorophenyl)-4-(1-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methyl-1-piperazinecarbodithioic acid [2-[(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)amino]-2-oxoethyl] ester | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-ethyl-4-[[(3-methyl-2-benzofuranyl)-oxomethyl]amino]-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-[(2-chloro-6-fluorophenyl)-oxomethyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-chloro-4-[(2-fluorophenyl)-oxomethyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cfm 2 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4,8-dimethyl-1-(phenylmethyl)-3H-1,5-benzodiazepin-2-one | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gv 150013x | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 365260 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[2-[[11-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamic acid tert-butyl ester | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aszonalenin | | benzodiazepine;
zwitterion | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clozapine | | benzodiazepine;
N-arylpiperazine;
N-methylpiperazine;
organochlorine compound | adrenergic antagonist;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
environmental contaminant;
GABA antagonist;
histamine antagonist;
muscarinic antagonist;
second generation antipsychotic;
serotonergic antagonist;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| olanzapine | | benzodiazepine;
N-arylpiperazine;
N-methylpiperazine | antiemetic;
dopaminergic antagonist;
histamine antagonist;
muscarinic antagonist;
second generation antipsychotic;
serotonergic antagonist;
serotonin uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flumezapine | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 24-7429 | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| desmethylolanzapine | | benzodiazepine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| Substance | Studies | Classes | Roles | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| aminolevulinic acid | | 4-oxo monocarboxylic acid;
amino acid zwitterion;
delta-amino acid | antineoplastic agent;
dermatologic drug;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite;
prodrug;
Saccharomyces cerevisiae metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| coumarin | | coumarins | fluorescent dye;
human metabolite;
plant metabolite | 2020 | 2023 | 2.5 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| salicylic acid | | monohydroxybenzoic acid | algal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| thioctic acid | | dithiolanes;
heterocyclic fatty acid;
thia fatty acid | fundamental metabolite;
geroprotector | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| picolinic acid | | pyridinemonocarboxylic acid | human metabolite;
MALDI matrix material | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| thiamine | | primary alcohol;
vitamin B1 | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| b 844-39 | | diarylmethane | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| pk 11195 | | aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes | antineoplastic agent | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-aminobenzamide | | benzamides;
substituted aniline | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pleconaril | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4-(2-aminoethyl)benzenesulfonylfluoride | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| jtv519 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| phenytoin | | imidazolidine-2,4-dione | anticonvulsant;
drug allergen;
sodium channel blocker;
teratogenic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| acetazolamide | | monocarboxylic acid amide;
sulfonamide;
thiadiazoles | anticonvulsant;
diuretic;
EC 4.2.1.1 (carbonic anhydrase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| alprazolam | | organochlorine compound;
triazolobenzodiazepine | anticonvulsant;
anxiolytic drug;
GABA agonist;
muscle relaxant;
sedative;
xenobiotic | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| alprenolol | | secondary alcohol;
secondary amino compound | anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
sympatholytic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| amantadine | | adamantanes;
primary aliphatic amine | analgesic;
antiparkinson drug;
antiviral drug;
dopaminergic agent;
NMDA receptor antagonist;
non-narcotic analgesic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2-aminothiazole | | 1,3-thiazoles;
primary amino compound | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| dan 2163 | | aromatic amide;
aromatic amine;
benzamides;
pyrrolidines;
sulfone | environmental contaminant;
second generation antipsychotic;
xenobiotic | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| amlexanox | | monocarboxylic acid;
pyridochromene | anti-allergic agent;
anti-ulcer drug;
non-steroidal anti-inflammatory drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| amodiaquine | | aminoquinoline;
organochlorine compound;
phenols;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
drug allergen;
EC 2.1.1.8 (histamine N-methyltransferase) inhibitor;
non-steroidal anti-inflammatory drug;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| aspirin | | benzoic acids;
phenyl acetates;
salicylates | anticoagulant;
antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
EC 1.1.1.188 (prostaglandin-F synthase) inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
plant activator;
platelet aggregation inhibitor;
prostaglandin antagonist;
teratogenic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| astemizole | | benzimidazoles;
piperidines | anti-allergic agent;
anticoronaviral agent;
H1-receptor antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| baclofen | | amino acid zwitterion;
gamma-amino acid;
monocarboxylic acid;
monochlorobenzenes;
primary amino compound | central nervous system depressant;
GABA agonist;
muscle relaxant | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| benzamide | | benzamides | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| benzbromarone | | 1-benzofurans;
aromatic ketone | uricosuric drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| bisindolylmaleimide i | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| bufexamac | | aromatic ether;
hydroxamic acid | antipyretic;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| cadralazine | | organic molecular entity | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| verapamil | | aromatic ether;
nitrile;
polyether;
tertiary amino compound | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| camostat | | benzoate ester;
carboxylic ester;
diester;
guanidines;
tertiary carboxamide | anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| camphor, (+-)-isomer | | bornane monoterpenoid;
cyclic monoterpene ketone | plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| candesartan | | benzimidazolecarboxylic acid;
biphenylyltetrazole | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| carvedilol | | carbazoles;
secondary alcohol;
secondary amino compound | alpha-adrenergic antagonist;
antihypertensive agent;
beta-adrenergic antagonist;
cardiovascular drug;
vasodilator agent | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| cetirizine | | ether;
monocarboxylic acid;
monochlorobenzenes;
piperazines | anti-allergic agent;
environmental contaminant;
H1-receptor antagonist;
xenobiotic | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| cetylpyridinium | | pyridinium ion | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chlorcyclizine | | diarylmethane | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| chloroquine | | aminoquinoline;
organochlorine compound;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
autophagy inhibitor;
dermatologic drug | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| chloroxylenol | | monochlorobenzenes;
phenols | antiseptic drug;
disinfectant;
molluscicide | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chlorpromazine | | organochlorine compound;
phenothiazines;
tertiary amine | anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
phenothiazine antipsychotic drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ci 994 | | acetamides;
benzamides;
substituted aniline | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ciprofibrate | | cyclopropanes;
monocarboxylic acid;
organochlorine compound | antilipemic drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| clomipramine | | dibenzoazepine | anticoronaviral agent;
antidepressant;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
serotonergic antagonist;
serotonergic drug;
serotonin uptake inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cyclosporine | | | | 2017 | 2020 | 5.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| danthron | | dihydroxyanthraquinone | apoptosis inducer;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| deferiprone | | 4-pyridones | iron chelator;
protective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| dipyridamole | | piperidines;
pyrimidopyrimidine;
tertiary amino compound;
tetrol | adenosine phosphodiesterase inhibitor;
EC 3.5.4.4 (adenosine deaminase) inhibitor;
platelet aggregation inhibitor;
vasodilator agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| disulfiram | | organic disulfide;
organosulfur acaricide | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
EC 3.1.1.1 (carboxylesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
ferroptosis inducer;
fungicide;
NF-kappaB inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| valproic acid | | branched-chain fatty acid;
branched-chain saturated fatty acid | anticonvulsant;
antimanic drug;
EC 3.5.1.98 (histone deacetylase) inhibitor;
GABA agent;
neuroprotective agent;
psychotropic drug;
teratogenic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| doxazosin | | aromatic amine;
benzodioxine;
monocarboxylic acid amide;
N-acylpiperazine;
N-arylpiperazine;
quinazolines | alpha-adrenergic antagonist;
antihyperplasia drug;
antihypertensive agent;
antineoplastic agent;
vasodilator agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ebselen | | benzoselenazole | anti-inflammatory drug;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 3.5.4.1 (cytosine deaminase) inhibitor;
EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor;
enzyme mimic;
ferroptosis inhibitor;
genotoxin;
hepatoprotective agent;
neuroprotective agent;
radical scavenger | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| etidronate | | 1,1-bis(phosphonic acid) | antineoplastic agent;
bone density conservation agent;
chelator | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| etizolam | | organic molecular entity | | 2013 | 2013 | 11.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 2-hexyloxybenzamide | | aromatic ether;
benzamides | antifungal agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| brl 42810 | | 2-aminopurines;
acetate ester | antiviral drug;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fenbendazole | | aryl sulfide;
benzimidazoles;
carbamate ester | antinematodal drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| berotek | | resorcinols;
secondary alcohol;
secondary amino compound | beta-adrenergic agonist;
bronchodilator agent;
sympathomimetic agent;
tocolytic agent | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| fluphenazine | | N-alkylpiperazine;
organofluorine compound;
phenothiazines | anticoronaviral agent;
dopaminergic antagonist;
phenothiazine antipsychotic drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fluorouracil | | nucleobase analogue;
organofluorine compound | antimetabolite;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
radiosensitizing agent;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gabexate | | benzoate ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| glutaral | | dialdehyde | cross-linking reagent;
disinfectant;
fixative | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| go 6976 | | indolocarbazole;
organic heterohexacyclic compound | EC 2.7.11.13 (protein kinase C) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| fasudil | | isoquinolines;
N-sulfonyldiazepane | antihypertensive agent;
calcium channel blocker;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
geroprotector;
neuroprotective agent;
nootropic agent;
vasodilator agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| haloperidol | | aromatic ketone;
hydroxypiperidine;
monochlorobenzenes;
organofluorine compound;
tertiary alcohol | antidyskinesia agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| miltefosine | | phosphocholines;
phospholipid | anti-inflammatory agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
apoptosis inducer;
immunomodulator;
protein kinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hexylresorcinol | | resorcinols | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| beta-thujaplicin | | cyclic ketone;
enol;
monoterpenoid | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiplasmodial drug;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| homochlorocyclizine | | diarylmethane | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| hycanthone | | thioxanthenes | mutagen;
schistosomicide drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hydrochlorothiazide | | benzothiadiazine;
organochlorine compound;
sulfonamide | antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hydroxyurea | | one-carbon compound;
ureas | antimetabolite;
antimitotic;
antineoplastic agent;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
genotoxin;
immunomodulator;
radical scavenger;
teratogenic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hydroxyzine | | hydroxyether;
monochlorobenzenes;
N-alkylpiperazine | anticoronaviral agent;
antipruritic drug;
anxiolytic drug;
dermatologic drug;
H1-receptor antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ibuprofen | | monocarboxylic acid | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
radical scavenger;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ifenprodil | | piperidines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| indomethacin | | aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole | analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| avapro | | azaspiro compound;
biphenylyltetrazole | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| itraconazole | | piperazines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone | | naphthalenes | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| ketamine | | cyclohexanones;
monochlorobenzenes;
secondary amino compound | analgesic;
environmental contaminant;
intravenous anaesthetic;
neurotoxin;
NMDA receptor antagonist;
xenobiotic | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ketoprofen | | benzophenones;
oxo monocarboxylic acid | antipyretic;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| kojic acid | | 4-pyranones;
enol;
primary alcohol | Aspergillus metabolite;
EC 1.10.3.1 (catechol oxidase) inhibitor;
EC 1.10.3.2 (laccase) inhibitor;
EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor;
EC 1.14.18.1 (tyrosinase) inhibitor;
EC 1.4.3.3 (D-amino-acid oxidase) inhibitor;
NF-kappaB inhibitor;
skin lightening agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| lapachol | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| loperamide | | monocarboxylic acid amide;
monochlorobenzenes;
piperidines;
tertiary alcohol | anticoronaviral agent;
antidiarrhoeal drug;
mu-opioid receptor agonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| loratadine | | benzocycloheptapyridine;
ethyl ester;
N-acylpiperidine;
organochlorine compound;
tertiary carboxamide | anti-allergic agent;
cholinergic antagonist;
geroprotector;
H1-receptor antagonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| losartan | | biphenylyltetrazole;
imidazoles | angiotensin receptor antagonist;
anti-arrhythmia drug;
antihypertensive agent;
endothelin receptor antagonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide | | benzamides;
hydroxamic acid;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mafenide | | aromatic amine | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mebendazole | | aromatic ketone;
benzimidazoles;
carbamate ester | antinematodal drug;
microtubule-destabilising agent;
tubulin modulator | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| mephenesin | | aromatic ether;
glycerol ether | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| mephenytoin | | imidazolidine-2,4-dione | anticonvulsant | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| methazolamide | | sulfonamide;
thiadiazoles | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| methocarbamol | | aromatic ether;
carbamate ester;
secondary alcohol | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| midazolam | | imidazobenzodiazepine;
monofluorobenzenes;
organochlorine compound | anticonvulsant;
antineoplastic agent;
anxiolytic drug;
apoptosis inducer;
central nervous system depressant;
GABAA receptor agonist;
general anaesthetic;
muscle relaxant;
sedative | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| mitoxantrone | | dihydroxyanthraquinone | analgesic;
antineoplastic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| entinostat | | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ethylmaleimide | | maleimides | anticoronaviral agent;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.1.1 (hexokinase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nabumetone | | methoxynaphthalene;
methyl ketone | cyclooxygenase 2 inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nafamostat | | benzoic acids;
guanidines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nevirapine | | cyclopropanes;
dipyridodiazepine | antiviral drug;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| niclosamide | | benzamides;
C-nitro compound;
monochlorobenzenes;
salicylanilides;
secondary carboxamide | anthelminthic drug;
anticoronaviral agent;
antiparasitic agent;
apoptosis inducer;
molluscicide;
piscicide;
STAT3 inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| omeprazole | | aromatic ether;
benzimidazoles;
pyridines;
sulfoxide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| osalmide | | organic molecular entity | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| oxethazaine | | amino acid amide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| oxibendazole | | benzimidazoles;
carbamate ester | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-(2'-methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| palmidrol | | endocannabinoid;
N-(long-chain-acyl)ethanolamine;
N-(saturated fatty acyl)ethanolamine | anti-inflammatory drug;
anticonvulsant;
antihypertensive agent;
neuroprotective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| papaverine | | benzylisoquinoline alkaloid;
dimethoxybenzene;
isoquinolines | antispasmodic drug;
vasodilator agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pentoxifylline | | oxopurine | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| perhexiline | | piperidines | cardiovascular drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| perphenazine | | N-(2-hydroxyethyl)piperazine;
N-alkylpiperazine;
organochlorine compound;
phenothiazines | antiemetic;
dopaminergic antagonist;
phenothiazine antipsychotic drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| phenacetin | | acetamides;
aromatic ether | cyclooxygenase 3 inhibitor;
non-narcotic analgesic;
peripheral nervous system drug | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| phenazopyridine | | diaminopyridine;
monoazo compound | anticoronaviral agent;
carcinogenic agent;
local anaesthetic;
non-narcotic analgesic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4-phenylbutyric acid | | monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| phenylmethylsulfonyl fluoride | | acyl fluoride | serine proteinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pimobendan | | benzimidazoles;
pyridazinone | cardiotonic drug;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| pj-34 | | phenanthridines;
secondary carboxamide;
tertiary amino compound | angiogenesis inhibitor;
anti-inflammatory agent;
antiatherosclerotic agent;
antineoplastic agent;
apoptosis inducer;
cardioprotective agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
neuroprotective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ag 1879 | | aromatic amine;
monochlorobenzenes;
pyrazolopyrimidine | beta-adrenergic antagonist;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| praziquantel | | isoquinolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| probenecid | | benzoic acids;
sulfonamide | uricosuric drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| probucol | | dithioketal;
polyphenol | anti-inflammatory drug;
anticholesteremic drug;
antilipemic drug;
antioxidant;
cardiovascular drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| promazine | | phenothiazines;
tertiary amine | antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
H1-receptor antagonist;
muscarinic antagonist;
phenothiazine antipsychotic drug;
serotonergic antagonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| promethazine | | phenothiazines;
tertiary amine | anti-allergic agent;
anticoronaviral agent;
antiemetic;
antipruritic drug;
H1-receptor antagonist;
local anaesthetic;
sedative | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| propranolol | | naphthalenes;
propanolamine;
secondary amine | anti-arrhythmia drug;
antihypertensive agent;
anxiolytic drug;
beta-adrenergic antagonist;
environmental contaminant;
human blood serum metabolite;
vasodilator agent;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one | | indoles | | 2017 | 2020 | 5.5 | medium | 0 | 0 | 0 | 0 | 2 | 0 |
| rimantadine | | alkylamine | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ro 31-8220 | | imidothiocarbamic ester;
indoles;
maleimides | EC 2.7.11.13 (protein kinase C) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| rolipram | | pyrrolidin-2-ones | antidepressant;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ropinirole | | indolones;
tertiary amine | antidyskinesia agent;
antiparkinson drug;
central nervous system drug;
dopamine agonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| scriptaid | | isoquinolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sebacic acid | | alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid | human metabolite;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fenofibrate | | benzochromenone;
delta-lactone;
naphtho-alpha-pyrone | platelet aggregation inhibitor;
Sir2 inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| imatinib | | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vorinostat | | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| suprofen | | aromatic ketone;
monocarboxylic acid;
thiophenes | antirheumatic drug;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| thalidomide | | phthalimides;
piperidones | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ticlopidine | | monochlorobenzenes;
thienopyridine | anticoagulant;
fibrin modulating drug;
hematologic agent;
P2Y12 receptor antagonist;
platelet aggregation inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tolbutamide | | N-sulfonylurea | human metabolite;
hypoglycemic agent;
insulin secretagogue;
potassium channel blocker | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine | | stilbenoid | | 2017 | 2020 | 5.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| triamterene | | pteridines | diuretic;
sodium channel blocker | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trifluoperazine | | N-alkylpiperazine;
N-methylpiperazine;
organofluorine compound;
phenothiazines | antiemetic;
calmodulin antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor;
phenothiazine antipsychotic drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trifluperidol | | aromatic ketone | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| triflupromazine | | organofluorine compound;
phenothiazines;
tertiary amine | anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trigonelline | | alkaloid;
iminium betaine | food component;
human urinary metabolite;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trimethobenzamide | | benzamides;
tertiary amino compound | antiemetic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trimethoprim | | aminopyrimidine;
methoxybenzenes | antibacterial drug;
diuretic;
drug allergen;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tyrphostin a9 | | alkylbenzene | geroprotector | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| delavirdine | | aminopyridine;
indolecarboxamide;
N-acylpiperazine;
sulfonamide | antiviral drug;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vesnarinone | | organic molecular entity | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole | | aromatic primary alcohol;
furans;
indazoles | antineoplastic agent;
apoptosis inducer;
platelet aggregation inhibitor;
soluble guanylate cyclase activator;
vasodilator agent | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| zotepine | | dibenzothiepine;
tertiary amino compound | alpha-adrenergic drug;
second generation antipsychotic;
serotonergic drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| prednisolone | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
drug metabolite;
environmental contaminant;
immunosuppressive agent;
xenobiotic | 2012 | 2012 | 12.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| idoxuridine | | organoiodine compound;
pyrimidine 2'-deoxyribonucleoside | antiviral drug;
DNA synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chloramphenicol | | C-nitro compound;
carboxamide;
diol;
organochlorine compound | antibacterial drug;
antimicrobial agent;
Escherichia coli metabolite;
geroprotector;
Mycoplasma genitalium metabolite;
protein synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| lysine | | aspartate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
lysine;
organic molecular entity;
proteinogenic amino acid | algal metabolite;
anticonvulsant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| phenylethyl alcohol | | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| zoxazolamine | | benzoxazole | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| colchicine | | alkaloid;
colchicine | anti-inflammatory agent;
gout suppressant;
mutagen | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| cycloheximide | | antibiotic fungicide;
cyclic ketone;
dicarboximide;
piperidine antibiotic;
piperidones;
secondary alcohol | anticoronaviral agent;
bacterial metabolite;
ferroptosis inhibitor;
neuroprotective agent;
protein synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ficusin | | psoralens | plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| benziodarone | | aromatic ketone | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| tubercidin | | antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
ribonucleoside | antimetabolite;
antineoplastic agent;
bacterial metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trifluridine | | nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
EC 2.1.1.45 (thymidylate synthase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cyclizine | | N-alkylpiperazine | antiemetic;
central nervous system depressant;
cholinergic antagonist;
H1-receptor antagonist;
local anaesthetic | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 9,10-anthraquinone | | anthraquinone | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| salicylanilide | | benzanilide fungicide;
salicylamides;
salicylanilides | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gramine | | aminoalkylindole;
indole alkaloid;
tertiary amino compound | antibacterial agent;
antiviral agent;
plant metabolite;
serotonergic antagonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| aminacrine | | aminoacridines;
primary amino compound | acid-base indicator;
antiinfective agent;
antiseptic drug;
fluorescent dye;
MALDI matrix material;
mutagen | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trehalose | | trehalose | Escherichia coli metabolite;
geroprotector;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| methyl gallate | | gallate ester | anti-inflammatory agent;
antioxidant;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| triclocarban | | dichlorobenzene;
monochlorobenzenes;
phenylureas | antimicrobial agent;
antiseptic drug;
disinfectant;
environmental contaminant;
xenobiotic | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| monobenzone | | benzyl ether | allergen;
dermatologic drug;
melanin synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4-tert-octylphenol | | alkylbenzene | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ditiocarb | | dithiocarbamic acids | chelator;
copper chelator | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| catechin | | catechin | antioxidant;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ethamivan | | methoxybenzenes;
phenols | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| azacitidine | | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| methysergide | | ergoline alkaloid | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| lucanthone | | thioxanthenes | adjuvant;
antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
mutagen;
photosensitizing agent;
prodrug;
schistosomicide drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cepharanthine | | bisbenzylisoquinoline alkaloid;
isoquinolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| aloe emodin | | aromatic primary alcohol;
dihydroxyanthraquinone | antineoplastic agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chrysophanic acid | | dihydroxyanthraquinone | anti-inflammatory agent;
antiviral agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| emetine | | isoquinoline alkaloid;
pyridoisoquinoline | antiamoebic agent;
anticoronaviral agent;
antiinfective agent;
antimalarial;
antineoplastic agent;
antiprotozoal drug;
antiviral agent;
autophagy inhibitor;
emetic;
expectorant;
plant metabolite;
protein synthesis inhibitor | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| osthol | | botanical anti-fungal agent;
coumarins | metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| flavanone | | flavanones | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| phloretic acid | | hydroxy monocarboxylic acid | plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| oleanolic acid | | hydroxy monocarboxylic acid;
pentacyclic triterpenoid | plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| podophyllotoxin | | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| angelicin | | furanocoumarin | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| diperodon | | carbamate ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| megestrol acetate | | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
steroid ester | antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ferrocin c | | | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| acetylcysteine | | acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid | antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hydroxychloroquine sulfate | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| etonitazene | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ethambutol | | ethanolamines;
ethylenediamine derivative | antitubercular agent;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| metformin hydrochloride | | hydrochloride | environmental contaminant;
hypoglycemic agent;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| antimycin a | | benzamides;
formamides;
macrodiolide;
phenols | antifungal agent;
mitochondrial respiratory-chain inhibitor;
piscicide | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 5,5'-dimethyl-2,2'-bipyridyl | | bipyridines | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| dichlorobenzyl alcohol | | benzyl alcohols;
dichlorobenzene | antiseptic drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| clothiapine | | dibenzothiazepine | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| benperidol | | aromatic ketone | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 7-hydroxychlorpromazine | | phenothiazines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| stavudine | | dihydrofuran;
nucleoside analogue;
organic molecular entity | antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nitroxoline | | C-nitro compound;
monohydroxyquinoline | antifungal agent;
antiinfective agent;
antimicrobial agent;
renal agent | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| dideoxyadenosine | | adenosines;
purine 2',3'-dideoxyribonucleoside | EC 3.5.4.4 (adenosine deaminase) inhibitor;
EC 4.6.1.1 (adenylate cyclase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vidarabine | | beta-D-arabinoside;
purine nucleoside | antineoplastic agent;
bacterial metabolite;
nucleoside antibiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-deazaadenosine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| zalcitabine | | pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| camptothecin | | delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ancitabine | | diol;
organic heterotricyclic compound | antimetabolite;
antineoplastic agent;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chloropyramine | | aminopyridine | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| levamisole | | 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole | antinematodal drug;
antirheumatic drug;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
immunological adjuvant;
immunomodulator | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cromolyn sodium | | organic sodium salt | anti-asthmatic drug;
drug allergen | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| thenalidine | | dialkylarylamine;
tertiary amino compound | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| n'-nitrosonornicotine | | pyridines;
pyrrolidines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| daunorubicin | | aminoglycoside antibiotic;
anthracycline;
p-quinones;
tetracenequinones | antineoplastic agent;
bacterial metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bromocriptine | | indole alkaloid | antidyskinesia agent;
antiparkinson drug;
dopamine agonist;
hormone antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| dexchlorpheniramine | | chlorphenamine | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| dv 1006 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| zidovudine | | azide;
pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| paclitaxel | | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| ribavirin | | 1-ribosyltriazole;
aromatic amide;
monocarboxylic acid amide;
primary carboxamide | anticoronaviral agent;
antiinfective agent;
antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| climbazole | | aromatic ether;
hemiaminal ether;
imidazoles;
ketone;
monochlorobenzenes | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| pyridoxal phosphate | | pyridinecarbaldehyde | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| triadimenol | | aromatic ether;
conazole fungicide;
hemiaminal ether;
monochlorobenzenes;
secondary alcohol;
triazole fungicide | antifungal agrochemical;
EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor;
xenobiotic metabolite | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| nitazoxanide | | benzamides;
carboxylic ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| captopril | | alkanethiol;
L-proline derivative;
N-acylpyrrolidine;
pyrrolidinemonocarboxylic acid | antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| staurosporine | | indolocarbazole alkaloid;
organic heterooctacyclic compound | apoptosis inducer;
bacterial metabolite;
EC 2.7.11.13 (protein kinase C) inhibitor;
geroprotector | 2017 | 2018 | 6.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| oltipraz | | 1,2-dithiole;
pyrazines | angiogenesis modulating agent;
antimutagen;
antineoplastic agent;
antioxidant;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
neurotoxin;
protective agent;
schistosomicide drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fiacitabine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| amonafide | | isoquinolines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| flupirtine | | aminopyridine | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| chaetochromin | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| enoximone | | aromatic ketone | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ranolazine | | aromatic amide;
monocarboxylic acid amide;
monomethoxybenzene;
N-alkylpiperazine;
secondary alcohol | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| brequinar | | biphenyls;
monocarboxylic acid;
monofluorobenzenes;
quinolinemonocarboxylic acid | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor;
immunosuppressive agent;
pyrimidine synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| imiquimod | | imidazoquinoline | antineoplastic agent;
interferon inducer | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| adefovir | | 6-aminopurines;
ether;
phosphonic acids | antiviral drug;
DNA synthesis inhibitor;
drug metabolite;
HIV-1 reverse transcriptase inhibitor;
nephrotoxic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cidofovir anhydrous | | phosphonic acids;
pyrimidone | anti-HIV agent;
antineoplastic agent;
antiviral drug;
photosensitizing agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| celgosivir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gemcitabine | | organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
environmental contaminant;
immunosuppressive agent;
photosensitizing agent;
prodrug;
radiosensitizing agent;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| aripiprazole | | aromatic ether;
delta-lactam;
dichlorobenzene;
N-alkylpiperazine;
N-arylpiperazine;
quinolone | drug metabolite;
H1-receptor antagonist;
second generation antipsychotic;
serotonergic agonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| lamivudine | | monothioacetal;
nucleoside analogue;
oxacycle;
primary alcohol | allergen;
anti-HBV agent;
antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| valsartan | | biphenylyltetrazole;
monocarboxylic acid amide;
monocarboxylic acid | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| zanamivir | | guanidines | antiviral agent;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| adefovir dipivoxil | | 6-aminopurines;
carbonate ester;
ether;
organic phosphonate | antiviral drug;
DNA synthesis inhibitor;
HIV-1 reverse transcriptase inhibitor;
nephrotoxic agent;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| emtricitabine | | monothioacetal;
nucleoside analogue;
organofluorine compound;
pyrimidone | antiviral drug;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| octyl gallate | | gallate ester | food antioxidant;
hypoglycemic agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| efavirenz | | acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound | antiviral drug;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nelfinavir | | aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound | antineoplastic agent;
HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| betulinic acid | | hydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-HIV agent;
anti-inflammatory agent;
antimalarial;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| arctigenin | | lignan | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| baicalin | | dihydroxyflavone;
glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative | antiatherosclerotic agent;
antibacterial agent;
anticoronaviral agent;
antineoplastic agent;
antioxidant;
cardioprotective agent;
EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
ferroptosis inhibitor;
neuroprotective agent;
non-steroidal anti-inflammatory drug;
plant metabolite;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| plerixafor | | azacycloalkane;
azamacrocycle;
benzenes;
crown amine;
secondary amino compound;
tertiary amino compound | anti-HIV agent;
antineoplastic agent;
C-X-C chemokine receptor type 4 antagonist;
immunological adjuvant | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| amprenavir | | carbamate ester;
sulfonamide;
tetrahydrofuryl ester | antiviral drug;
HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| oseltamivir | | acetamides;
amino acid ester;
cyclohexenecarboxylate ester;
primary amino compound | antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor;
environmental contaminant;
prodrug;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| epigallocatechin gallate | | flavans;
gallate ester;
polyphenol | antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose | | gallate ester;
galloyl beta-D-glucose | anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cephalotaxine | | benzazepine alkaloid fundamental parent;
benzazepine alkaloid;
cyclic acetal;
enol ether;
organic heteropentacyclic compound;
secondary alcohol;
tertiary amino compound | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| desipramine hydrochloride | | hydrochloride | drug allergen | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mefloquine hydrochloride | | hydrochloride | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| aloxistatin | | epoxide;
ethyl ester;
L-leucine derivative;
monocarboxylic acid amide | anticoronaviral agent;
cathepsin B inhibitor | 2019 | 2023 | 3.0 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| propazole | | benzimidazoles | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| indocate | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| prulifloxacin | | fluoroquinolone antibiotic;
quinolone antibiotic | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| telmisartan | | benzimidazoles;
biphenyls;
carboxybiphenyl | angiotensin receptor antagonist;
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bergenin | | trihydroxybenzoic acid | metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| N(4)-acetylsulfathiazole | | 1,3-thiazoles;
acetamides;
sulfonamide | marine xenobiotic metabolite | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| cyclizine hydrochloride | | | | 2017 | 2020 | 5.5 | medium | 0 | 0 | 0 | 0 | 2 | 0 |
| 2,3-trimethylene-4-quinazolone | | quinazolines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| zoledronic acid | | 1,1-bis(phosphonic acid);
imidazoles | bone density conservation agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| artemisinin | | organic peroxide;
sesquiterpene lactone | antimalarial;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| brinzolamide | | sulfonamide;
thienothiazine | antiglaucoma drug;
EC 4.2.1.1 (carbonic anhydrase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1,3-dimethyluric acid | | oxopurine | metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| dipropylacetamide | | fatty amide | geroprotector;
metabolite;
teratogenic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| oxprenolol hydrochloride | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| uk 68798 | | aromatic ether;
sulfonamide;
tertiary amino compound | anti-arrhythmia drug;
potassium channel blocker | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| danofloxacin | | quinolines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| opipramol hydrochloride | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| moroxydine | | biguanides | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nitrefazole | | imidazoles | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| thioxolone | | benzoxathiole | antiseborrheic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| methotrimeprazine | | phenothiazines;
tertiary amine | anticoronaviral agent;
cholinergic antagonist;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
non-narcotic analgesic;
phenothiazine antipsychotic drug;
serotonergic antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| honokiol | | biphenyls | | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| nobiletin | | methoxyflavone | antineoplastic agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| lycorine | | indolizidine alkaloid | anticoronaviral agent;
antimalarial;
plant metabolite;
protein synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| leupeptin | | aldehyde;
tripeptide | bacterial metabolite;
calpain inhibitor;
cathepsin B inhibitor;
EC 3.4.21.4 (trypsin) inhibitor;
serine protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 9-methoxyellipticine | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-aminophenoxazone | | phenoxazine | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| tetrandrine | | bisbenzylisoquinoline alkaloid;
isoquinolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-deazaneplanocin | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| calpeptin | | amino acid amide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fangchinoline | | aromatic ether;
bisbenzylisoquinoline alkaloid;
macrocycle | anti-HIV-1 agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
neuroprotective agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tryptanthrine | | alkaloid antibiotic;
organic heterotetracyclic compound;
organonitrogen heterocyclic compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| maslinic acid | | dihydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| atovaquone | | hydroxy-1,2-naphthoquinone | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2-chlorodiazepam | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| Polycartine B | | phenazines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| aminoquinuride dihydrochloride | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| loganin | | beta-D-glucoside;
cyclopentapyran;
enoate ester;
iridoid monoterpenoid;
methyl ester;
monosaccharide derivative;
secondary alcohol | anti-inflammatory agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
EC 3.4.23.46 (memapsin 2) inhibitor;
neuroprotective agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| moexipril | | peptide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| aucubin | | organic molecular entity | metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| catalpol | | organic molecular entity | metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| thioproperazine mesylate | | phenothiazines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| n(6)-(delta(2)-isopentenyl)adenine | | 6-isopentenylaminopurine | cytokinin | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| lekoptin | | 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4-methyl-N-(phenylmethyl)benzenesulfonamide | | sulfonamide | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| zpck | | | | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| n-methyladenosine | | methyladenosine | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fulvestrant | | 17beta-hydroxy steroid;
3-hydroxy steroid;
organofluorine compound;
sulfoxide | antineoplastic agent;
estrogen antagonist;
estrogen receptor antagonist | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| sr141716 | | amidopiperidine;
carbohydrazide;
dichlorobenzene;
monochlorobenzenes;
pyrazoles | anti-obesity agent;
appetite depressant;
CB1 receptor antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| (6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide | | aromatic ketone | | 2017 | 2020 | 5.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| sivelestat | | N-acylglycine;
pivalate ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pyronaridine | | aminoquinoline | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| geniposide | | terpene glycoside | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fingolimod | | aminodiol;
primary amino compound | antineoplastic agent;
CB1 receptor antagonist;
immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| daidzin | | 7-hydroxyisoflavones 7-O-beta-D-glucoside;
hydroxyisoflavone;
monosaccharide derivative | plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tesmilifene | | diarylmethane | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| sophocarpine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| marimastat | | hydroxamic acid;
secondary carboxamide | antineoplastic agent;
matrix metalloproteinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| elacridar | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sr 27897 | | indolyl carboxylic acid | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| celastrol | | monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine | | leucine derivative | | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| norketamine | | organochlorine compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| vadimezan | | monocarboxylic acid;
xanthones | antineoplastic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| e 64 | | dicarboxylic acid monoamide;
epoxy monocarboxylic acid;
guanidines;
L-leucine derivative;
zwitterion | antimalarial;
antiparasitic agent;
protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| indatraline | | indanes | | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| methotrexate | | dicarboxylic acid;
monocarboxylic acid amide;
pteridines | abortifacient;
antimetabolite;
antineoplastic agent;
antirheumatic drug;
dermatologic drug;
DNA synthesis inhibitor;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
immunosuppressive agent | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| salvinorin a | | organic heterotricyclic compound;
organooxygen compound | metabolite;
oneirogen | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| umifenovir | | indolyl carboxylic acid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4-diethoxyphosphorylmethyl-n-(4-bromo-2-cyanophenyl)benzamide | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| safinamide | | amino acid amide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| n,n-di-n-hexyl-2-(4-fluorophenyl)indole-3-acetamide | | phenylindole | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ilomastat | | hydroxamic acid;
L-tryptophan derivative;
N-acyl-amino acid | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
EC 3.4.24.24 (gelatinase A) inhibitor;
neuroprotective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| l 741626 | | piperidines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| atazanavir | | carbohydrazide | antiviral drug;
HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| dx 8951 | | pyranoindolizinoquinoline | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| vx 497 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bcx 1812 | | 3-hydroxy monocarboxylic acid;
acetamides;
cyclopentanols;
guanidines | antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| naproxen | | methoxynaphthalene;
monocarboxylic acid | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| olmesartan | | biphenylyltetrazole | angiotensin receptor antagonist;
antihypertensive agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| telbivudine | | pyrimidine 2'-deoxyribonucleoside | antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tipifarnib | | imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| celastrol methyl ester | | carboxylic ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| resiquimod | | imidazoquinoline | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cyc 202 | | 2,6-diaminopurines | antiviral drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| tanshinone ii a | | abietane diterpenoid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| avasimibe | | monoterpenoid | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| anacardic acid | | hydroxy monocarboxylic acid;
hydroxybenzoic acid | anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
apoptosis inducer;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
neuroprotective agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| migalastat | | piperidines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| erlotinib | | aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound | antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| l 163191 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| limonin | | epoxide;
furans;
hexacyclic triterpenoid;
lactone;
limonoid;
organic heterohexacyclic compound | inhibitor;
metabolite;
volatile oil component | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| dizocilpine | | secondary amino compound;
tetracyclic antidepressant | anaesthetic;
anticonvulsant;
neuroprotective agent;
nicotinic antagonist;
NMDA receptor antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| scutellarin | | glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone | antineoplastic agent;
proteasome inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| s-benzylcysteine | | S-aryl-L-cysteine zwitterion | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| etravirine | | aminopyrimidine;
aromatic ether;
dinitrile;
organobromine compound | antiviral agent;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chelidonine | | alkaloid antibiotic;
alkaloid fundamental parent;
benzophenanthridine alkaloid | | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| 4-n-butylresorcinol | | resorcinols | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| lapatinib | | furans;
organochlorine compound;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| darunavir | | carbamate ester;
furofuran;
sulfonamide | antiviral drug;
HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| dapivirine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| roxindole | | indoles | alpha-adrenergic antagonist;
serotonergic drug | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| conidendrin | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| Porfiromycine | | mitomycin | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| nsc 74859 | | amidobenzoic acid;
monohydroxybenzoic acid;
tosylate ester | STAT3 inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nsc 95397 | | 1,4-naphthoquinones | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-methyl-2-quinazolinamine | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| berbamine | | bisbenzylisoquinoline alkaloid;
isoquinolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2-glycineamide-5-chlorophenyl-2-pyrryl ketone | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| u-104 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| niguldipine hydrochloride | | | | 2019 | 2020 | 4.5 | medium | 0 | 0 | 0 | 0 | 2 | 0 |
| 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one | | glycoside | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| 2,5-bis(5-hydroxymethyl-2-thienyl)furan | | thiophenes | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| bortezomib | | amino acid amide;
L-phenylalanine derivative;
pyrazines | antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ritonavir | | 1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas | antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| tizoxanide | | salicylamides | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bardoxolone methyl | | cyclohexenones | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Destruxin B | | cyclodepsipeptide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| tosylphenylalanyl chloromethyl ketone | | alpha-chloroketone;
sulfonamide | alkylating agent;
serine proteinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| arbutin | | beta-D-glucoside;
monosaccharide derivative | Escherichia coli metabolite;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| quinidine | | cinchona alkaloid | alpha-adrenergic antagonist;
anti-arrhythmia drug;
antimalarial;
drug allergen;
EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor;
EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
muscarinic antagonist;
P450 inhibitor;
potassium channel blocker;
sodium channel blocker | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| conessine | | steroid alkaloid;
tertiary amino compound | antibacterial agent;
antimalarial;
H3-receptor antagonist;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| saquinavir | | L-asparagine derivative;
quinolines | antiviral drug;
HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| abacavir | | 2,6-diaminopurines | antiviral drug;
drug allergen;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| linezolid | | acetamides;
morpholines;
organofluorine compound;
oxazolidinone | antibacterial drug;
protein synthesis inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cephaelin | | pyridoisoquinoline | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| (-)-usnic acid | | usnic acid | EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| acetylleucyl-leucyl-norleucinal | | aldehyde;
tripeptide | cysteine protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trichostatin a | | antibiotic antifungal agent;
hydroxamic acid;
trichostatin | bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor;
geroprotector | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| resveratrol | | resveratrol | antioxidant;
phytoalexin;
plant metabolite;
quorum sensing inhibitor;
radical scavenger | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tacrolimus | | macrolide lactam | bacterial metabolite;
immunosuppressive agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| lycopene | | acyclic carotene | antioxidant;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| zithromax | | macrolide antibiotic | antibacterial drug;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| roflumilast | | aromatic ether;
benzamides;
chloropyridine;
cyclopropanes;
organofluorine compound | anti-asthmatic drug;
phosphodiesterase IV inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| L-cycloserine | | 4-amino-1,2-oxazolidin-3-one | anti-HIV agent;
anticonvulsant;
EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| h 89 | | N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ketoconazole | | cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| bevirimat | | dicarboxylic acid monoester;
monocarboxylic acid;
pentacyclic triterpenoid | HIV-1 maturation inhibitor;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sitafloxacin | | fluoroquinolone antibiotic;
quinolines;
quinolone antibiotic | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| benzyloxycarbonylleucyl-leucyl-leucine aldehyde | | amino aldehyde;
carbamate ester;
tripeptide | proteasome inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tenofovir | | nucleoside analogue;
phosphonic acids | antiviral drug;
drug metabolite;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| posaconazole | | aromatic ether;
conazole antifungal drug;
N-arylpiperazine;
organofluorine compound;
oxolanes;
triazole antifungal drug;
triazoles | trypanocidal drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gw 257406x | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| shikonin | | hydroxy-1,4-naphthoquinone | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide | | tropane alkaloid | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| cmx 001 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| amd 8664 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| bay 41-4109 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bay 57-1293 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2'-c-methylcytidine | | | | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| isoxanthohumol | | flavanones | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| jp-1302 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-(4-chloro-2-methylphenoxy)-n-hydroxybutanamide | | aromatic ether | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mecarbinate | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one | | benzodiazepine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| tenatoprazole | | imidazopyridine | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| s 1033 | | (trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| acetyl-aspartyl-glutamyl-valyl-aspartal | | tetrapeptide | protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 5-[(2-fluoroanilino)methyl]-8-quinolinol | | hydroxyquinoline | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| benidipine hydrochloride | | | | 2017 | 2020 | 5.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| benidipine | | | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| octotropine methylbromide | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one | | quinazolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| chlorprothixene | | chlorprothixene | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| mercaptopurine | | aryl thiol;
purines;
thiocarbonyl compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| jrf 12 | | | | 2017 | 2023 | 4.2 | medium | 0 | 0 | 0 | 0 | 3 | 1 |
| 3,4'-dihydroxyflavone | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-(3,4-dimethoxyphenyl)propenoic acid | | methoxycinnamic acid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester | | methoxybenzenes;
substituted aniline | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| isoferulic acid | | ferulic acids | antioxidant;
biomarker;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-(2-Methyl-1,3-thiazol-4-yl)aniline | | substituted aniline | | 2018 | 2018 | 6.0 | medium | 0 | 0 | 0 | 0 | 1 | 0 |
| 3-hydroxypyridine, sodium salt | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide | | naphthalenecarboxamide | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| cyclouridine | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| (2'-(4-aminophenyl)-(2,5'-bi-1h-benzimidazol)-5-amine) | | benzimidazoles | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 5-[(2-bromoanilino)methyl]-8-quinolinol | | hydroxyquinoline | | 2017 | 2020 | 5.2 | high | 0 | 0 | 0 | 0 | 4 | 0 |
| 3-amino-n-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline | | aromatic amine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| curcumin | | aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide | | piperidinecarboxamide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol | | hydroxyquinoline | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide | | acetamides;
anilide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 5-bromo-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide | | aromatic amide;
thiophenes | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-4-pyrimidinone | | dimethoxybenzene | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide | | aromatic amide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide | | aromatic ether | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-chloro-1-(2,5-dimethoxyphenyl)-4-(1-piperidinyl)pyrrole-2,5-dione | | maleimides | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| Src Inhibitor-1 | | aromatic ether;
polyether;
quinazolines;
secondary amino compound | EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | | dimethoxybenzene | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| zucapsaicin | | methoxybenzenes;
phenols | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nbd 556 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2-phenyl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide | | quinolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | | pyrroles | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| thioguanine anhydrous | | 2-aminopurines | anticoronaviral agent;
antimetabolite;
antineoplastic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| digoxin | | cardenolide glycoside;
steroid saponin | anti-arrhythmia drug;
cardiotonic drug;
EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor;
epitope | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 4,5,6,7-tetrachloroindan-1,3-dione | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| tamoxifen | | stilbenoid;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| bi-78d3 | | aryl sulfide | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| srpin340 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pr-619 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| p5091 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| kartogenin | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| trovirdine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fti 277 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| toremifene | | aromatic ether;
organochlorine compound;
tertiary amine | antineoplastic agent;
bone density conservation agent;
estrogen antagonist;
estrogen receptor modulator | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| u 0126 | | aryl sulfide;
dinitrile;
enamine;
substituted aniline | antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
osteogenesis regulator;
vasoconstrictor agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vicriviroc | | (trifluoromethyl)benzenes | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| telaprevir | | cyclopentapyrrole;
cyclopropanes;
oligopeptide;
pyrazines | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| orlistat | | beta-lactone;
carboxylic ester;
formamides;
L-leucine derivative | anti-obesity agent;
bacterial metabolite;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vx-745 | | aryl sulfide;
dichlorobenzene;
difluorobenzene;
pyrimidopyridazine | anti-inflammatory drug;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| dasatinib | | 1,3-thiazoles;
aminopyrimidine;
monocarboxylic acid amide;
N-(2-hydroxyethyl)piperazine;
N-arylpiperazine;
organochlorine compound;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| zd 6474 | | aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine | antineoplastic agent;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide | | indoles | | 2019 | 2020 | 4.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| yya-021 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| nih-12848 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 2,4-dioxo-3-pentyl-N-[3-(1-piperidinyl)propyl]-1H-quinazoline-7-carboxamide | | quinazolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| [1-(3-methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone | | benzimidazoles | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]benzonitrile | | imidazopyridine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-[(3-fluorophenyl)methyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | | aromatic ketone | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]methyl]-1-piperazinecarboxylic acid ethyl ester | | oxopurine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester | | organonitrogen compound;
organosulfur compound | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 6-bromo-2-(4-methylphenyl)-N-[(1-methyl-4-pyrazolyl)methyl]-4-quinolinecarboxamide | | quinolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| LSM-1924 | | organic heterotricyclic compound;
organooxygen compound | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ferrostatin-1 | | ethyl ester;
primary arylamine;
substituted aniline | antifungal agent;
antioxidant;
ferroptosis inhibitor;
neuroprotective agent;
radiation protective agent;
radical scavenger | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| sb 415286 | | C-nitro compound;
maleimides;
monochlorobenzenes;
phenols;
secondary amino compound;
substituted aniline | antioxidant;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinamine | | C-nitro compound | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| sitagliptin | | triazolopyrazine;
trifluorobenzene | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
environmental contaminant;
hypoglycemic agent;
serine proteinase inhibitor;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| rabeprazole(1-) | | organic nitrogen anion | | 2019 | 2020 | 4.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| ncgc00099374 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide | | benzamides | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| tak-220 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| jtk-303 | | aromatic ether;
monochlorobenzenes;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone | HIV-1 integrase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nbd 557 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| luteolin | | 3'-hydroxyflavonoid;
tetrahydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
c-Jun N-terminal kinase inhibitor;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
immunomodulator;
nephroprotective agent;
plant metabolite;
radical scavenger;
vascular endothelial growth factor receptor antagonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 5'-o-caffeoylquinic acid | | cinnamate ester;
cyclitol carboxylic acid | plant metabolite | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| luteolin-7-glucoside | | beta-D-glucoside;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone | antioxidant;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cyclosporine | | | | 2019 | 2023 | 3.0 | medium | 0 | 0 | 0 | 0 | 1 | 1 |
| kaempferol | | 7-hydroxyflavonol;
flavonols;
tetrahydroxyflavone | antibacterial agent;
geroprotector;
human blood serum metabolite;
human urinary metabolite;
human xenobiotic metabolite;
plant metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| harmine | | harmala alkaloid | anti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| genistein | | 7-hydroxyisoflavones | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| eprosartan | | dicarboxylic acid;
imidazoles;
thiophenes | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mycophenolate mofetil | | carboxylic ester;
ether;
gamma-lactone;
phenols;
tertiary amino compound | anticoronaviral agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
immunosuppressive agent;
prodrug | 2017 | 2023 | 4.2 | medium | 0 | 0 | 0 | 0 | 3 | 1 |
| entacapone | | 2-nitrophenols;
catechols;
monocarboxylic acid amide;
nitrile | antidyskinesia agent;
antiparkinson drug;
central nervous system drug;
EC 2.1.1.6 (catechol O-methyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bruceantin | | triterpenoid | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| amentoflavone | | biflavonoid;
hydroxyflavone;
ring assembly | angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| baicalein | | trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hormone antagonist;
plant metabolite;
prostaglandin antagonist;
radical scavenger | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chrysin | | 7-hydroxyflavonol;
dihydroxyflavone | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor;
hepatoprotective agent;
plant metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| genkwanin | | dihydroxyflavone;
monomethoxyflavone | metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hyperoside | | beta-D-galactoside;
monosaccharide derivative;
quercetin O-glycoside;
tetrahydroxyflavone | hepatoprotective agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mangostin | | aromatic ether;
phenols;
xanthones | antimicrobial agent;
antineoplastic agent;
antioxidant;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 3-methylquercetin | | 7-hydroxyflavonol;
monomethoxyflavone;
tetrahydroxyflavone | anticoagulant;
EC 1.14.18.1 (tyrosinase) inhibitor;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| kaempferide | | 7-hydroxyflavonol;
monomethoxyflavone;
trihydroxyflavone | antihypertensive agent;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| orientin | | 3'-hydroxyflavonoid;
C-glycosyl compound;
tetrahydroxyflavone | antioxidant;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| scutellarein | | tetrahydroxyflavone | metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| daidzein | | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
phytoestrogen;
plant metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| trans-2,3',4,5'-tetrahydroxystilbene | | stilbenoid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| polydatin | | beta-D-glucoside;
monosaccharide derivative;
polyphenol;
stilbenoid | anti-arrhythmia drug;
antioxidant;
geroprotector;
hepatoprotective agent;
metabolite;
nephroprotective agent;
potassium channel modulator | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| chicoric acid | | organooxygen compound | geroprotector;
HIV-1 integrase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| acteoside | | catechols;
cinnamate ester;
disaccharide derivative;
glycoside;
polyphenol | anti-inflammatory agent;
antibacterial agent;
antileishmanial agent;
neuroprotective agent;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| neticonazole | | aromatic ether;
benzenes;
conazole antifungal drug;
enamine;
imidazole antifungal drug;
imidazoles;
methyl sulfide | antifungal drug;
EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine | | endocannabinoid;
N-acylethanolamine 22:6 | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| n-oleoylethanolamine | | endocannabinoid;
N-(long-chain-acyl)ethanolamine;
N-acylethanolamine 18:1 | EC 3.5.1.23 (ceramidase) inhibitor;
geroprotector;
PPARalpha agonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| dorzolamide | | sulfonamide;
thiophenes | antiglaucoma drug;
antihypertensive agent;
EC 4.2.1.1 (carbonic anhydrase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| topiramate | | cyclic ketal;
ketohexose derivative;
sulfamate ester | anticonvulsant;
sodium channel blocker | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| afimoxifene | | | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| alpha-zearalenol | | macrolide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| su 9516 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| N-(4-bromo-3-methylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | | triazolopyrimidines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| sb 277011 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| benzyloxycarbonyl-phe-ala-fluormethylketone | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| n-(n-(3,5-difluorophenacetyl)alanyl)phenylglycine tert-butyl ester | | carboxylic ester;
difluorobenzene;
dipeptide;
tert-butyl ester | EC 3.4.23.46 (memapsin 2) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sb 223412 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| sr 59230a | | tetralins | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide | | pyrimidines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| kn 62 | | piperazines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| casticin | | dihydroxyflavone;
tetramethoxyflavone | apoptosis inducer;
plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| MeJA | | Jasmonate derivatives | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one | | dihydroxyflavone;
monomethoxyflavone | antineoplastic agent;
EC 1.14.13.39 (nitric oxide synthase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| (E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside | | beta-D-glucoside;
resorcinols;
stilbenoid | anti-inflammatory agent;
antioxidant;
apoptosis inhibitor;
cardioprotective agent;
cyclooxygenase 2 inhibitor;
platelet aggregation inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1h-pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| pd 161570 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| tyrphostin ag 555 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| su 11248 | | monocarboxylic acid amide;
pyrroles | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
immunomodulator;
neuroprotective agent;
vascular endothelial growth factor receptor antagonist | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| palbociclib | | aminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| jnj-7706621 | | sulfonamide | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| pd 151746 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| dextromethorphan | | 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene | antitussive;
environmental contaminant;
neurotoxin;
NMDA receptor antagonist;
oneirogen;
prodrug;
xenobiotic | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| lisinopril | | dipeptide | EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| verteporfin | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| batimastat | | hydroxamic acid;
L-phenylalanine derivative;
organic sulfide;
secondary carboxamide;
thiophenes;
triamide | angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| indinavir sulfate | | dicarboxylic acid diamide;
N-(2-hydroxyethyl)piperazine;
piperazinecarboxamide | HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| virginiamycin factor s1 | | cyclodepsipeptide;
macrolide antibiotic | antibacterial drug;
bacterial metabolite | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| solanesol | | nonaprenol;
primary alcohol | plant metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pepstatin | | pentapeptide;
secondary carboxamide | bacterial metabolite;
EC 3.4.23.* (aspartic endopeptidase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| l 685458 | | carbamate ester;
monocarboxylic acid amide;
peptide;
secondary alcohol | EC 3.4.23.46 (memapsin 2) inhibitor;
peptidomimetic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bms 806 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| fenoterol | | hydrobromide | beta-adrenergic agonist;
bronchodilator agent;
sympathomimetic agent | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| tulobuterol hydrochloride | | organic molecular entity | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| xib 4035 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| salubrinal | | aminal;
organochlorine compound;
quinolines;
secondary carboxamide;
thioureas | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gw-5074 | | | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| germacrone | | germacrane sesquiterpenoid;
olefinic compound | androgen antagonist;
anti-inflammatory agent;
antifeedant;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
antioxidant;
antitussive;
antiviral agent;
apoptosis inducer;
autophagy inducer;
hepatoprotective agent;
insecticide;
neuroprotective agent;
plant metabolite;
volatile oil component | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| (2e,4e,6e,10e)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| lithospermic acid | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| laq824 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ekb 569 | | aminoquinoline;
monocarboxylic acid amide;
monochlorobenzenes;
nitrile | protein kinase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| rilpivirine | | aminopyrimidine;
nitrile | EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| belotecan | | pyranoindolizinoquinoline | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| (1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one | | germacranolide | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| 4,5-di-O-caffeoylquinic acid | | quinic acid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| indigo carmine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| norgestimate | | ketoxime;
steroid ester;
terminal acetylenic compound | contraceptive drug;
progestin;
synthetic oral contraceptive | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| b 43 | | aromatic amine;
aromatic ether;
cyclopentanes;
primary amino compound;
pyrrolopyrimidine | EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-(2' methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-fluorobenzamido)ethyl)piperazine | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| methiazole | | benzimidazoles;
carbamate ester | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| sb 218795 | | quinolines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| bvt.948 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| fk 866 | | benzamides;
N-acylpiperidine | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| a 38503 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| artesunate | | artemisinin derivative;
cyclic acetal;
dicarboxylic acid monoester;
hemisuccinate;
semisynthetic derivative;
sesquiterpenoid | antimalarial;
antineoplastic agent;
ferroptosis inducer | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| (3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone | | oligopeptide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vildagliptin | | amino acid amide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| belinostat | | hydroxamic acid;
olefinic compound;
sulfonamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hdac-42 | | amidobenzoic acid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| parthenolide | | sesquiterpene lactone | drug allergen;
inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug | 2017 | 2019 | 6.0 | medium | 0 | 0 | 0 | 0 | 2 | 0 |
| krn 633 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| chlorhexidine | | biguanides;
monochlorobenzenes | antibacterial agent;
antiinfective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gs-7340 | | 6-aminopurines;
ether;
isopropyl ester;
L-alanine derivative;
phosphoramidate ester | antiviral drug;
HIV-1 reverse transcriptase inhibitor;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid | | organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| iniparib | | carbonyl compound;
organohalogen compound | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pri-2205 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| mk 0752 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gw 501516 | | 1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound | carcinogenic agent;
PPARbeta/delta agonist | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| givinostat | | carbamate ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| dolastatin 10 | | 1,3-thiazoles;
tetrapeptide | animal metabolite;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
microtubule-destabilising agent | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| pd 144418 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| spc-839 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| bicyclol | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| midostaurin | | benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| ly 450139 | | peptide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| valnemulin | | | | 2019 | 2020 | 4.5 | medium | 0 | 0 | 0 | 0 | 2 | 0 |
| nu 7026 | | organic heterotricyclic compound;
organooxygen compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| mocetinostat | | aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| osi 930 | | aromatic amide | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| ticagrelor | | aryl sulfide;
hydroxyether;
organofluorine compound;
secondary amino compound;
triazolopyrimidines | P2Y12 receptor antagonist;
platelet aggregation inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| l 692585 | | peptide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| rivaroxaban | | aromatic amide;
lactam;
monocarboxylic acid amide;
morpholines;
organochlorine compound;
oxazolidinone;
thiophenes | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sb 3ct compound | | aromatic ether | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pi103 | | aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| nnc 26-9100 | | aminopyridine | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| ginsenoside rb1 | | ginsenoside;
glycoside;
tetracyclic triterpenoid | anti-inflammatory drug;
anti-obesity agent;
apoptosis inhibitor;
neuroprotective agent;
plant metabolite;
radical scavenger | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| tivozanib | | aromatic ether | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| hki 272 | | nitrile;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| rucaparib | | azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tae226 | | morpholines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| gw0742 | | monocarboxylic acid | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- | | organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | | 2015 | 2023 | 6.0 | medium | 0 | 0 | 0 | 0 | 7 | 1 |
| cetilistat | | benzoxazine | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| u 18666a | | hydrochloride | antiviral agent;
EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor;
Hedgehog signaling pathway inhibitor;
nicotinic antagonist;
sterol biosynthesis inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| ym 201636 | | aromatic amide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sb 525334 | | quinoxaline derivative | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| bx795 | | ureas | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| linagliptin | | aminopiperidine;
quinazolines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| azd 6244 | | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monochlorobenzenes;
organofluorine compound;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| odanacatib | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| apilimod | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| apixaban | | aromatic ether;
lactam;
piperidones;
pyrazolopyridine | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bay 61-3606 | | pyrimidines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| betrixaban | | benzamides;
guanidines;
monochloropyridine;
monomethoxybenzene;
secondary carboxamide | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| edoxaban | | chloropyridine;
monocarboxylic acid amide;
tertiary amino compound;
thiazolopyridine | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor;
platelet aggregation inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| saracatinib | | aromatic ether;
benzodioxoles;
diether;
N-methylpiperazine;
organochlorine compound;
oxanes;
quinazolines;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
radiosensitizing agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sd-208 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide | | tripeptide;
ureas | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| crenolanib | | aminopiperidine;
aromatic ether;
benzimidazoles;
oxetanes;
quinolines;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| cj 033466 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| cc 401 | | pyrazoles;
ring assembly | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| ly 411575 | | dibenzoazepine;
difluorobenzene;
lactam;
secondary alcohol | EC 3.4.23.46 (memapsin 2) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| galidesivir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| PB28 | | aromatic ether;
piperazines;
tetralins | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist | 2017 | 2023 | 4.2 | medium | 0 | 0 | 0 | 0 | 3 | 1 |
| arterolane | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| cariprazine | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| krp-203 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| regorafenib | | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide | antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| at 7867 | | monochlorobenzenes;
piperidines;
pyrazoles | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester | | pyrroloquinoline | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ptc 124 | | oxadiazole;
ring assembly | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| degrasyn | | | | 2019 | 2023 | 3.3 | low | 0 | 0 | 0 | 0 | 2 | 1 |
| epoxomicin | | morpholines;
tripeptide | proteasome inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bms 477118 | | adamantanes;
azabicycloalkane;
monocarboxylic acid amide;
nitrile;
tertiary alcohol | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pha 680632 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tmc 353121 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| amd 070 | | aminoquinoline | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| danoprevir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bms-626529 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bms-663068 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| at 7519 | | dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| bi 2536 | | | | 2017 | 2020 | 5.8 | low | 0 | 0 | 0 | 0 | 5 | 0 |
| amenamevir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vx 765 | | dipeptide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| Dihydrotanshinone I | | abietane diterpenoid | anticoronaviral agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| alogliptin | | nitrile;
piperidines;
primary amino compound;
pyrimidines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| fr 180204 | | pyrazoles;
ring assembly | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| azd 1152 | | anilide;
monoalkyl phosphate;
monofluorobenzenes;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor;
prodrug | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| quisinostat | | indoles | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| carfilzomib | | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| hcv 796 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| apremilast | | aromatic ether;
N-acetylarylamine;
phthalimides;
sulfone | non-steroidal anti-inflammatory drug;
phosphodiesterase IV inhibitor | 2021 | 2021 | 3.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| resminostat | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| idelalisib | | aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| motesanib | | pyridinecarboxamide | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| zk 756326 | | aromatic ether | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| balapiravir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| trametinib | | acetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pf-562,271 | | indoles | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| gliocladin c | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| deoxyarbutin | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| abexinostat | | benzofurans | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| silvestrol | | dioxanes;
ether;
methyl ester;
organic heterotricyclic compound | antineoplastic agent;
metabolite | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sb 706504 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| narlaprevir | | azabicyclohexane;
cyclopropanes;
pyrrolidinecarboxamide;
secondary carboxamide;
sulfone;
tertiary carboxamide;
ureas | anticoronaviral agent;
antiviral drug;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
hepatitis C protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| teneligliptin | | amino acid amide | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| dextrothyroxine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| veliparib | | benzimidazoles | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ku-0060648 | | dibenzothiophenes | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| bgt226 | | aromatic ether;
imidazoquinoline;
N-arylpiperazine;
organofluorine compound;
pyridines | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| pf 03491390 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| alloin | | anthracenes;
C-glycosyl compound;
cyclic ketone;
phenols | laxative;
metabolite | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| n-desmethyldanofloxacin | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| rabeprazole sodium | | organic sodium salt | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| mdv 3100 | | (trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound | androgen antagonist;
antineoplastic agent | 2018 | 2023 | 3.5 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| azd 1152-hqpa | | anilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| CDN1163 | | aromatic ether;
quinolines;
secondary carboxamide | SERCA activator | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| bms-650032 | | oligopeptide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gsk 269962a | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| rg 7128 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| oritavancin | | disaccharide derivative;
glycopeptide;
semisynthetic derivative | antibacterial drug;
antimicrobial agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pha 848125 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| pevonedistat | | cyclopentanols;
indanes;
pyrrolopyrimidine;
secondary amino compound;
sulfamidate | antineoplastic agent;
apoptosis inducer | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tg101209 | | N-alkylpiperazine;
N-arylpiperazine;
pyrimidines;
secondary amino compound;
sulfonamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| uk 453,061 | | aromatic ether | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nvp-bhg712 | | benzamides | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| N-(2-aminophenyl)-2-pyrazinecarboxamide | | aromatic amide | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| pf 04217903 | | quinolines | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| 5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one | | aromatic ketone | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ph 797804 | | aromatic ether;
benzamides;
organobromine compound;
organofluorine compound;
pyridone | anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| tegobuvir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pf-429242 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| olaparib | | cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| srt1720 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| cx 4945 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pci 34051 | | indolecarboxamide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| purfalcamine | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| bms 754807 | | pyrazoles;
pyridines;
pyrrolidines;
pyrrolotriazine | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| lomibuvir | | thiophenecarboxylic acid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| delanzomib | | C-terminal boronic acid peptide;
phenylpyridine;
secondary alcohol;
threonine derivative | antineoplastic agent;
apoptosis inducer;
proteasome inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ponatinib | | (trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine | antineoplastic agent;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| pitavastatin(1-) | | hydroxy monocarboxylic acid anion | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| quizartinib | | benzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| PP121 | | aromatic amine;
cyclopentanes;
pyrazolopyrimidine;
pyrrolopyridine | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| GRL-0617 | | benzamides;
naphthalenes;
secondary carboxamide;
substituted aniline | anticoronaviral agent;
protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester | | carbamate ester | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| niraparib | | 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
radiosensitizing agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| navitoclax | | aryl sulfide;
monochlorobenzenes;
morpholines;
N-sulfonylcarboxamide;
organofluorine compound;
piperazines;
secondary amino compound;
sulfone;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| jzl 184 | | benzodioxoles | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gsk 650394 | | phenylpyridine | | 2017 | 2023 | 4.2 | medium | 0 | 0 | 0 | 0 | 3 | 1 |
| dcc-2036 | | organofluorine compound;
phenylureas;
pyrazoles;
pyridinecarboxamide;
quinolines | tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| oprozomib | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| az 960 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cabozantinib | | aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| golgicide a | | diastereoisomeric mixture | cis-Golgi ArfGEF GBF inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cobicistat | | 1,3-thiazoles;
carbamate ester;
monocarboxylic acid amide;
morpholines;
ureas | P450 inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| bms-790052 | | biphenyls;
carbamate ester;
carboxamide;
imidazoles;
valine derivative | antiviral drug;
nonstructural protein 5A inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| TAK-580 | | 1,3-thiazolecarboxamide;
aminopyrimidine;
chloropyridine;
organofluorine compound;
pyrimidinecarboxamide;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| 8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one | | chromones | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ixazomib | | benzamides;
boronic acids;
dichlorobenzene;
glycine derivative | antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ucph 101 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pf 3758309 | | organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| (5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol | | benzyl alcohols;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
mTOR inhibitor | 2019 | 2020 | 4.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| 5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine | | aryl sulfide;
thienopyrimidine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine | | aryl sulfide;
thienopyrimidine | | 2017 | 2023 | 4.2 | high | 0 | 0 | 0 | 0 | 3 | 1 |
| 5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine | | aryl sulfide;
thienopyrimidine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| baricitinib | | azetidines;
nitrile;
pyrazoles;
pyrrolopyrimidine;
sulfonamide | anti-inflammatory agent;
antirheumatic drug;
antiviral agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
immunosuppressive agent | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| 6-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine | | quinazolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| KOM70144 | | acetamides;
benzamides;
naphthalenes;
secondary carboxamide | anticoronaviral agent;
protease inhibitor | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| 6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone | | organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| e-52862 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ly2811376 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide | | hydroxyquinoline | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| p505-15 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| mrt67307 | | aromatic amine | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| anagliptin | | amino acid amide | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| au-1 | | | | 2016 | 2016 | 8.0 | medium | 0 | 0 | 0 | 0 | 1 | 0 |
| gardiquimod | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| grazoprevir | | aromatic ether;
azamacrocycle;
carbamate ester;
cyclopropanes;
lactam;
N-sulfonylcarboxamide;
quinoxaline derivative | antiviral drug;
hepatitis C protease inhibitor;
hepatoprotective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide | | piperazines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ribociclib | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone | | aromatic ketone;
thienopyrimidine | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| abt-450 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| letermovir | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| sofosbuvir | | isopropyl ester;
L-alanyl ester;
nucleotide conjugate;
organofluorine compound;
phosphoramidate ester | antiviral drug;
hepatitis C protease inhibitor;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine | | benzoxazole | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| blz 945 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| pha 793887 | | piperidinecarboxamide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| azd3839 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| gsk 2334470 | | indazoles | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| pf 3084014 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| unc 0638 | | quinazolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gs-9620 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ml228 probe | | 1,2,4-triazines;
biphenyls;
pyridines;
secondary amino compound | hypoxia-inducible factor pathway activator | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| n-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pf-03882845 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| bms 708163 | | oxadiazole;
ring assembly | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| jq1 compound | | carboxylic ester;
organochlorine compound;
tert-butyl ester;
thienotriazolodiazepine | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
bromodomain-containing protein 4 inhibitor;
cardioprotective agent;
ferroptosis inducer | 2012 | 2023 | 7.3 | high | 0 | 0 | 0 | 0 | 25 | 1 |
| pf-04620110 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| 1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ML240 | | aromatic amine;
aromatic ether;
benzimidazoles;
primary amino compound;
quinazolines;
secondary amino compound | antineoplastic agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| birinapant | | dipeptide | | 2019 | 2023 | 3.0 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| torin 1 | | N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines | antineoplastic agent;
mTOR inhibitor | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| ly2886721 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| nms-p118 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| abt-199 | | aromatic ether;
C-nitro compound;
monochlorobenzenes;
N-alkylpiperazine;
N-arylpiperazine;
N-sulfonylcarboxamide;
oxanes;
pyrrolopyridine | antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| tubastatin a | | hydroxamic acid;
pyridoindole;
tertiary amino compound | EC 3.5.1.98 (histone deacetylase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea | | ureas | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide | | (trifluoromethyl)benzenes | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| pracinostat | | benzimidazole;
hydroxamic acid;
olefinic compound;
tertiary amino compound | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ncgc00242364 | | quinazolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| spautin-1 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ldn 57444 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gsk1210151a | | imidazoquinoline | | 2012 | 2023 | 7.7 | medium | 0 | 0 | 0 | 0 | 13 | 2 |
| i-bet726 | | | | 2012 | 2023 | 6.2 | high | 0 | 0 | 0 | 0 | 3 | 1 |
| hs-173 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| sr1664 | | indolecarboxamide | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-n-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| acy-1215 | | pyrimidinecarboxylic acid | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide | | benzamides;
N-acylpiperidine | | 2017 | 2020 | 5.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide | | aminoquinoline | | 2017 | 2020 | 5.5 | high | 0 | 0 | 0 | 0 | 2 | 0 |
| cudc-907 | | | | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| methacycline | | | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| mobic | | 1,3-thiazoles;
benzothiazine;
monocarboxylic acid amide | analgesic;
antirheumatic drug;
cyclooxygenase 2 inhibitor;
non-steroidal anti-inflammatory drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tipranavir | | sulfonamide | antiviral drug;
HIV protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tasquinimod | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| methacycline monohydrochloride | | | | 2017 | 2020 | 5.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| 2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid | | quinolines | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| gsk1265744 | | difluorobenzene;
monocarboxylic acid amide;
organic heterotricyclic compound;
secondary carboxamide | HIV-1 integrase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| abt-267 | | aromatic amide;
carbamate ester;
dipeptide;
pyrrolidines | antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| abt-333 | | aromatic ether;
naphthalenes;
pyrimidone;
sulfonamide | antiviral drug;
nonnucleoside hepatitis C virus polymerase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| agi-5198 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| rgfp966 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| rg2833 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| cep-32496 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| pi-1840 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| epz004777 | | N-glycosyl compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid | | organonitrogen heterocyclic compound | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| entecavir | | benzamides;
N-acylpiperidine | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| acy-738 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| pelabresib | | monochlorobenzenes;
organic heterotricyclic compound;
primary carboxamide | antineoplastic agent;
bromodomain-containing protein 4 inhibitor | 2018 | 2023 | 4.0 | medium | 0 | 0 | 0 | 0 | 2 | 1 |
| gs-5806 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| doravirine | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gkt137831 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| vx-509 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| vx-970 | | sulfonamide | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| gs-9973 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| amg 925 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| gn6958 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| sf 1126 | | | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| gne-618 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| vx-787 | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ledipasvir | | azaspiro compound;
benzimidazole;
bridged compound;
carbamate ester;
carboxamide;
fluorenes;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organofluorine compound | antiviral drug;
hepatitis C protease inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gs-5816 | | carbamate ester;
ether;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organic heteropentacyclic compound;
ring assembly | antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| g007-lk | | | | 2017 | 2023 | 4.2 | medium | 0 | 0 | 0 | 0 | 3 | 1 |
| volitinib | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ML355 | | benzothiazoles;
monomethoxybenzene;
phenols;
secondary amino compound;
substituted aniline;
sulfonamide | EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
platelet aggregation inhibitor | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| acp-196 | | aromatic amine;
benzamides;
imidazopyrazine;
pyridines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary carboxamide;
ynone | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| gsk343 | | aminopyridine;
indazoles;
N-alkylpiperazine;
N-arylpiperazine;
pyridone;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 2-methoxy-n-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide | | quinazolines | | 2013 | 2018 | 7.7 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| agi-6780 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| khs101 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| 4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| selinexor | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| verdinexor | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| cb-839 | | | | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| mk-8742 | | carbamate ester;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organic heterotetracyclic compound;
ring assembly | antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor;
hepatoprotective agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| atglistatin | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| gsk-j4 | | organonitrogen heterocyclic compound | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| pf-06424439 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| etp-46464 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| xen445 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| santacruzamate a | | organonitrogen compound;
organooxygen compound | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| onc201 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| kai407 | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| ldc4297 | | aromatic ether;
piperidines;
pyrazoles;
pyrazolotriazine;
secondary amino compound | antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| pf-06687252 | | azabicycloalkane;
enone;
phenols;
pyridines | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 6,7-dimethoxy-2-(pyrrolidin-1-yl)-n-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine | | | | 2017 | 2020 | 5.3 | high | 0 | 0 | 0 | 0 | 3 | 0 |
| enasidenib | | 1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 2017 | 2023 | 4.2 | low | 0 | 0 | 0 | 0 | 3 | 1 |
| oicr-9429 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| lly-507 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| s 8932 | | aromatic amine;
C-nucleoside;
carboxylic ester;
nitrile;
phosphoramidate ester;
pyrrolotriazine | anticoronaviral agent;
antiviral drug;
prodrug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| at 9283 | | | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| entecavir | | 2-aminopurines;
oxopurine;
primary alcohol;
secondary alcohol | antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| acyclovir | | 2-aminopurines;
oxopurine | antimetabolite;
antiviral drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| nu 1025 | | phenols;
quinazolines | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hypoxanthine | | nucleobase analogue;
oxopurine;
purine nucleobase | fundamental metabolite | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| clozapine | | benzodiazepine;
N-arylpiperazine;
N-methylpiperazine;
organochlorine compound | adrenergic antagonist;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
environmental contaminant;
GABA antagonist;
histamine antagonist;
muscarinic antagonist;
second generation antipsychotic;
serotonergic antagonist;
xenobiotic | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| didanosine | | purine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor;
geroprotector;
HIV-1 reverse transcriptase inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ganciclovir | | 2-aminopurines;
oxopurine | antiinfective agent;
antiviral drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| valacyclovir | | L-valyl ester | antiviral drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| penciclovir | | 2-aminopurines;
propane-1,3-diols | antiviral drug | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| vardenafil | | imidazotriazine;
N-alkylpiperazine;
N-sulfonylpiperazine | EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 4-hydroxyquinazoline | | quinazolines | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| tegaserod | | carboxamidine;
guanidines;
hydrazines;
indoles | gastrointestinal drug;
serotonergic agonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| norclozapine | | dibenzodiazepine;
organochlorine compound;
piperazines | delta-opioid receptor agonist;
metabolite;
serotonergic antagonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pemetrexed | | N-acyl-L-glutamic acid;
pyrrolopyrimidine | antimetabolite;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
EC 2.1.1.45 (thymidylate synthase) inhibitor;
EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| 1-hydroxyphenazine | | phenazines | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| aprepitant | | (trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles | antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| azilsartan | | 1,2,4-oxadiazole;
aromatic ether;
benzimidazolecarboxylic acid | angiotensin receptor antagonist;
antihypertensive agent | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| hesperadin | | | | 2023 | 2023 | 1.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| ro 24-7429 | | benzodiazepine | | 2017 | 2020 | 5.3 | medium | 0 | 0 | 0 | 0 | 3 | 0 |
| nintedanib | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| 6-bromoindirubin-3'-acetoxime | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide | | catechols;
hydrazide;
hydrazone;
naphthols | EC 3.6.5.5 (dynamin GTPase) inhibitor | 2017 | 2023 | 4.2 | high | 0 | 0 | 0 | 0 | 3 | 1 |
| ver 52296 | | aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols | angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| XL413 | | benzofuropyrimidine;
organochlorine compound;
pyrrolidines | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| rvx 208 | | | | 2016 | 2020 | 6.4 | low | 0 | 0 | 0 | 0 | 8 | 0 |
| bmn 673 | | | | 2017 | 2020 | 5.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| me0328 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
| nvp-tnks656 | | | | 2023 | 2023 | 1.0 | medium | 0 | 0 | 0 | 0 | 0 | 1 |
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.Journal of medicinal chemistry, , 07-09, Volume: 63, Issue:13, 2020
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Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Sulfoximines as Rising Stars in Modern Drug Discovery? Current Status and Perspective on an Emerging Functional Group in Medicinal Chemistry.Journal of medicinal chemistry, , 12-10, Volume: 63, Issue:23, 2020
Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.Journal of medicinal chemistry, , 07-09, Volume: 63, Issue:13, 2020
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment.Bioorganic & medicinal chemistry letters, , 10-15, Volume: 27, Issue:20, 2017
Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.Journal of medicinal chemistry, , Jun-25, Volume: 58, Issue:12, 2015
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Design, synthesis and biological evaluation of novel 6-phenyl-1,3a,4,10b-tetrahydro-2H-benzo[c]thiazolo[4,5-e]azepin-2-one derivatives as potential BRD4 inhibitors.Bioorganic & medicinal chemistry, , 08-01, Volume: 28, Issue:15, 2020
Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.Journal of medicinal chemistry, , 07-09, Volume: 63, Issue:13, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.Bioorganic & medicinal chemistry, , 02-01, Volume: 27, Issue:3, 2019
Targeting Brd4 for cancer therapy: inhibitors and degraders.MedChemComm, , Nov-01, Volume: 9, Issue:11, 2018
Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.Journal of medicinal chemistry, , 09-27, Volume: 61, Issue:18, 2018
Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors.Bioorganic & medicinal chemistry letters, , 06-01, Volume: 28, Issue:10, 2018
Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.ACS medicinal chemistry letters, , Mar-08, Volume: 9, Issue:3, 2018
Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.Bioorganic & medicinal chemistry, , 01-01, Volume: 26, Issue:1, 2018
Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.Journal of medicinal chemistry, , 05-11, Volume: 60, Issue:9, 2017
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.Journal of medicinal chemistry, , Jun-25, Volume: 58, Issue:12, 2015
Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization.Journal of medicinal chemistry, , Feb-12, Volume: 58, Issue:3, 2015
Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.ACS medicinal chemistry letters, , Sep-12, Volume: 4, Issue:9, 2013
Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.Journal of medicinal chemistry, , Apr-25, Volume: 56, Issue:8, 2013
Bromodomains: are readers right for epigenetic therapy?ACS medicinal chemistry letters, , Sep-13, Volume: 3, Issue:9, 2012
Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions.Journal of medicinal chemistry, , Nov-26, Volume: 55, Issue:22, 2012
Development of live-cell imaging probes for monitoring histone modifications.Bioorganic & medicinal chemistry, , Mar-15, Volume: 20, Issue:6, 2012
Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides.Journal of medicinal chemistry, , Jan-26, Volume: 55, Issue:2, 2012
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.Journal of medicinal chemistry, , 08-26, Volume: 64, Issue:16, 2021
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.Bioorganic & medicinal chemistry, , 02-01, Volume: 27, Issue:3, 2019
Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.Journal of medicinal chemistry, , 05-11, Volume: 60, Issue:9, 2017
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.Journal of medicinal chemistry, , Jun-25, Volume: 58, Issue:12, 2015
Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization.Journal of medicinal chemistry, , Feb-12, Volume: 58, Issue:3, 2015
Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.ACS medicinal chemistry letters, , Sep-12, Volume: 4, Issue:9, 2013
Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.Journal of medicinal chemistry, , Apr-25, Volume: 56, Issue:8, 2013
Bromodomains: are readers right for epigenetic therapy?ACS medicinal chemistry letters, , Sep-13, Volume: 3, Issue:9, 2012
Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions.Journal of medicinal chemistry, , Nov-26, Volume: 55, Issue:22, 2012
From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151.Bioorganic & medicinal chemistry letters, , Apr-15, Volume: 22, Issue:8, 2012
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Targeting Brd4 for cancer therapy: inhibitors and degraders.MedChemComm, , Nov-01, Volume: 9, Issue:11, 2018
Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.Bioorganic & medicinal chemistry, , 01-01, Volume: 26, Issue:1, 2018
Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions.Journal of medicinal chemistry, , Nov-26, Volume: 55, Issue:22, 2012
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Straightforward hit identification approach in fragment-based discovery of bromodomain-containing protein 4 (BRD4) inhibitors.Bioorganic & medicinal chemistry, , 07-23, Volume: 26, Issue:12, 2018
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Straightforward hit identification approach in fragment-based discovery of bromodomain-containing protein 4 (BRD4) inhibitors.Bioorganic & medicinal chemistry, , 07-23, Volume: 26, Issue:12, 2018
Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.ACS medicinal chemistry letters, , Mar-08, Volume: 9, Issue:3, 2018
Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.Journal of medicinal chemistry, , Apr-25, Volume: 56, Issue:8, 2013
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.Disease models & mechanisms, , 03-01, Volume: 16, Issue:3, 2023
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.Bioorganic & medicinal chemistry, , 01-01, Volume: 26, Issue:1, 2018
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports, , 11-26, Volume: 10, Issue:1, 2020
Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.Bioorganic & medicinal chemistry, , 07-15, Volume: 27, Issue:14, 2019
Highly predictive and interpretable models for PAMPA permeability.Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3, 2017
| Substance | Studies | Classes | Roles | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| succinic acid | | alpha,omega-dicarboxylic acid;
C4-dicarboxylic acid | anti-ulcer drug;
fundamental metabolite;
micronutrient;
nutraceutical;
radiation protective agent | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| erythrosine | | | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| suberoyl bis-hydroxamic acid | | hydroxamic acid | | 2011 | 2011 | 13.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| vorinostat | | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 2012 | 2012 | 12.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| temozolomide | | imidazotetrazine;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent;
prodrug | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| thalidomide | | phthalimides;
piperidones | | 2017 | 2021 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| dehydroepiandrosterone | | 17-oxo steroid;
3beta-hydroxy-Delta(5)-steroid;
androstanoid | androgen;
human metabolite;
mouse metabolite | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| lysine | | aspartate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
lysine;
organic molecular entity;
proteinogenic amino acid | algal metabolite;
anticonvulsant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| phenformin | | biguanides | antineoplastic agent;
geroprotector;
hypoglycemic agent | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| quinazolines | | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinazolines | | 2014 | 2015 | 9.7 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| isoxazoles | | isoxazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | | 2022 | 2022 | 2.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| thiazoles | | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | | 2012 | 2012 | 12.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| deoxycytidine | | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite | 2015 | 2018 | 7.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| etoposide | | beta-D-glucoside;
furonaphthodioxole;
organic heterotetracyclic compound | antineoplastic agent;
DNA synthesis inhibitor | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| itraconazole | | aromatic ether;
conazole antifungal drug;
cyclic ketal;
dichlorobenzene;
dioxolane;
N-arylpiperazine;
triazole antifungal drug;
triazoles | EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
Hedgehog signaling pathway inhibitor;
P450 inhibitor | 2021 | 2021 | 3.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| gemcitabine | | organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
environmental contaminant;
immunosuppressive agent;
photosensitizing agent;
prodrug;
radiosensitizing agent;
xenobiotic | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| capecitabine | | carbamate ester;
cytidines;
organofluorine compound | antimetabolite;
antineoplastic agent;
prodrug | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| triazoles | | 1,2,3-triazole | | 2011 | 2022 | 7.9 | low | 0 | 0 | 0 | 0 | 29 | 1 |
| lapatinib | | furans;
organochlorine compound;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| trichostatin a | | antibiotic antifungal agent;
hydroxamic acid;
trichostatin | bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor;
geroprotector | 2010 | 2010 | 14.0 | low | 0 | 0 | 0 | 1 | 0 | 0 |
| 5-(4-ethylbenzylidene)-2-thioxothiazolidin-4-one | | | | 2012 | 2012 | 12.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| tamoxifen | | stilbenoid;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator | 2014 | 2014 | 10.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| ex 527 | | carbazoles;
monocarboxylic acid amide;
organochlorine compound | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| morphine | | morphinane alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | anaesthetic;
drug allergen;
environmental contaminant;
geroprotector;
mu-opioid receptor agonist;
opioid analgesic;
plant metabolite;
vasodilator agent;
xenobiotic | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| fumarates | | butenedioate;
C4-dicarboxylate | human metabolite;
metabolite;
Saccharomyces cerevisiae metabolite | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- | | organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | | 2016 | 2017 | 7.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| carfilzomib | | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| trametinib | | acetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| ceruletide | | oligopeptide | diagnostic agent;
gastrointestinal drug | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| olaparib | | cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 2017 | 2019 | 6.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| mln 8237 | | benzazepine | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| navitoclax | | aryl sulfide;
monochlorobenzenes;
morpholines;
N-sulfonylcarboxamide;
organofluorine compound;
piperazines;
secondary amino compound;
sulfone;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| interleukin-8 | | | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| gsk1210151a | | imidazoquinoline | | 2013 | 2020 | 7.3 | low | 0 | 0 | 0 | 0 | 7 | 0 |
| pelabresib | | monochlorobenzenes;
organic heterotricyclic compound;
primary carboxamide | antineoplastic agent;
bromodomain-containing protein 4 inhibitor | 2022 | 2022 | 2.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| pf-06687252 | | azabicycloalkane;
enone;
phenols;
pyridines | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| rifampin | | cyclic ketal;
hydrazone;
N-iminopiperazine;
N-methylpiperazine;
rifamycins;
semisynthetic derivative;
zwitterion | angiogenesis inhibitor;
antiamoebic agent;
antineoplastic agent;
antitubercular agent;
DNA synthesis inhibitor;
EC 2.7.7.6 (RNA polymerase) inhibitor;
Escherichia coli metabolite;
geroprotector;
leprostatic drug;
neuroprotective agent;
pregnane X receptor agonist;
protein synthesis inhibitor | 2021 | 2021 | 3.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| dacarbazine | | dacarbazine | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| rvx 208 | | | | 2014 | 2014 | 10.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| bmn 673 | | | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| pyrimidinones | | | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Condition | Indicated | Studies | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| Acute Edematous Pancreatitis | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Acute Myelogenous Leukemia | 0 | | 2014 | 2023 | 6.7 | low | 1 | 0 | 0 | 0 | 2 | 1 |
| Allergic Encephalomyelitis | 0 | | 2012 | 2012 | 12.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Allodynia | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| ALS - Amyotrophic Lateral Sclerosis | 0 | | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Amyotrophic Lateral Sclerosis | 0 | | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Androgen-Independent Prostatic Cancer | 0 | | 2013 | 2018 | 8.8 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Arthritis | 0 | | 2019 | 2021 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| Autoimmune Disease | 0 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Autoimmune Diseases | 0 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| B-Cell Leukemia | 0 | | 2014 | 2014 | 10.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| B-Cell Lymphoma | 0 | | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Benign Neoplasms | 0 | | 2012 | 2022 | 5.8 | low | 2 | 0 | 0 | 0 | 6 | 3 |
| Bladder Cancer | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Blood Poisoning | 0 | | 2010 | 2010 | 14.0 | low | 0 | 0 | 0 | 1 | 0 | 0 |
| Body Weight | 0 | | 2021 | 2021 | 3.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| Breast Cancer | 0 | | 2014 | 2020 | 7.5 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Breast Neoplasms | 0 | | 2014 | 2020 | 7.5 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Cancer of Cervix | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cancer of Colon | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cancer of Esophagus | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cancer of Head | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cancer of Lung | 0 | | 2016 | 2020 | 6.2 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Cancer of Mouth | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cancer of Ovary | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Cancer of Pancreas | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cancer of Prostate | 0 | | 2016 | 2017 | 7.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| Cancer of Testis | 0 | | 2022 | 2022 | 2.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| Cancer of the Thyroid | 0 | | 2016 | 2019 | 6.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| Candida Infection | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Candidiasis | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinogenesis | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma | 1 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Anaplastic | 0 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Ductal, Pancreatic | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Epidermoid | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Mucoepidermoid | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Neuroendocrine | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Non-Small Cell Lung | 0 | | 2016 | 2020 | 6.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Carcinoma, Non-Small-Cell Lung | 0 | | 2016 | 2020 | 6.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Carcinoma, Oat Cell | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Pancreatic Ductal | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Small Cell | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Carcinoma, Squamous Cell | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cardiovascular Diseases | 0 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cell Transformation, Neoplastic | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Colonic Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Congenital Zika Syndrome | 0 | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Cytomegalic Inclusion Disease | 0 | | 2021 | 2021 | 3.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| Cytomegalovirus | 0 | | 2021 | 2021 | 3.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| Cytomegalovirus Infections | 0 | | 2021 | 2021 | 3.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| Diffuse Mixed Small and Large Cell Lymphoma | 0 | | 2023 | 2023 | 1.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| Disease Exacerbation | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Disease Models, Animal | 0 | | 2011 | 2020 | 8.1 | low | 0 | 0 | 0 | 0 | 8 | 0 |
| Electrocardiogram QT Prolonged | 0 | | 2022 | 2022 | 2.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| Electron Transport Chain Deficiencies, Mitochondrial | 0 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Endotoxin Shock | 0 | | 2010 | 2010 | 14.0 | low | 0 | 0 | 0 | 1 | 0 | 0 |
| Epithelial Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| ER-Negative PR-Negative HER2-Negative Breast Cancer | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Esophageal Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Experimental Mammary Neoplasms | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Experimental Neoplasms | 0 | | 2017 | 2019 | 5.7 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| Familial Nonmedullary Thyroid Cancer | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Granulocytic Leukemia, Chronic | 0 | | 2014 | 2014 | 10.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Head and Neck Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Hematologic Malignancies | 0 | | 2014 | 2023 | 5.7 | low | 1 | 0 | 0 | 0 | 2 | 1 |
| Hematologic Neoplasms | 0 | | 2014 | 2023 | 5.7 | low | 1 | 0 | 0 | 0 | 2 | 1 |
| HIV Coinfection | 0 | | 2013 | 2013 | 11.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| HIV Infections | 0 | | 2013 | 2013 | 11.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Infections, Salmonella | 0 | | 2010 | 2010 | 14.0 | low | 0 | 0 | 0 | 1 | 0 | 0 |
| Inflammation | 0 | | 2010 | 2016 | 11.0 | low | 0 | 0 | 0 | 1 | 1 | 0 |
| Innate Inflammatory Response | 0 | | 2010 | 2016 | 11.0 | low | 0 | 0 | 0 | 1 | 1 | 0 |
| Invasiveness, Neoplasm | 0 | | 2016 | 2018 | 7.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Kahler Disease | 0 | | 2011 | 2019 | 8.2 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Leucocythaemia | 0 | | 2012 | 2019 | 9.0 | low | 0 | 0 | 0 | 0 | 6 | 0 |
| Leukemia | 0 | | 2012 | 2019 | 9.0 | low | 0 | 0 | 0 | 0 | 6 | 0 |
| Leukemia, Myelogenous, Chronic, BCR-ABL Positive | 0 | | 2014 | 2014 | 10.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Leukemia, Myeloid, Acute | 0 | | 2014 | 2023 | 6.7 | low | 1 | 0 | 0 | 0 | 2 | 1 |
| Leukemia, Pre-B-Cell | 0 | | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Long QT Syndrome | 0 | | 2022 | 2022 | 2.0 | low | 0 | 0 | 0 | 0 | 0 | 1 |
| Lung Neoplasms | 0 | | 2016 | 2020 | 6.2 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Lymphoma, B-Cell | 0 | | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Lymphoma, Non-Hodgkin | 0 | | 2023 | 2023 | 1.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| Mitochondrial Diseases | 0 | | 2016 | 2016 | 8.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Mouth Neoplasms | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Multiple Myeloma | 0 | | 2011 | 2019 | 8.2 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Neoplasms | 1 | | 2012 | 2022 | 5.8 | low | 2 | 0 | 0 | 0 | 6 | 3 |
| Nerve Pain | 0 | | 2018 | 2021 | 4.5 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| Neuralgia | 0 | | 2018 | 2021 | 4.5 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| Neuroblastoma | 0 | | 2013 | 2020 | 7.5 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Neuroendocrine Tumors | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Obesity | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Ovarian Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Pancreatic Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Pancreatitis | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Polyarthritis | 0 | | 2019 | 2021 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 1 |
| Precursor B-Cell Lymphoblastic Leukemia-Lymphoma | 0 | | 2015 | 2015 | 9.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Prostatic Neoplasms | 0 | | 2016 | 2017 | 7.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| Prostatic Neoplasms, Castration-Resistant | 0 | | 2013 | 2018 | 8.8 | low | 0 | 0 | 0 | 0 | 4 | 0 |
| Sepsis | 0 | | 2010 | 2010 | 14.0 | low | 0 | 0 | 0 | 1 | 0 | 0 |
| Shock, Septic | 0 | | 2010 | 2010 | 14.0 | low | 0 | 0 | 0 | 1 | 0 | 0 |
| Testicular Neoplasms | 0 | | 2022 | 2022 | 2.0 | low | 1 | 0 | 0 | 0 | 0 | 1 |
| Thrombocytopenia | 0 | | 2022 | 2023 | 1.5 | low | 1 | 0 | 0 | 0 | 0 | 2 |
| Thrombopenia | 0 | | 2022 | 2023 | 1.5 | low | 1 | 0 | 0 | 0 | 0 | 2 |
| Thyroid Cancer, Anaplastic | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Thyroid Carcinoma, Anaplastic | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Thyroid Neoplasms | 0 | | 2016 | 2019 | 6.3 | low | 0 | 0 | 0 | 0 | 3 | 0 |
| Triple Negative Breast Neoplasms | 0 | | 2019 | 2019 | 5.0 | low | 0 | 0 | 0 | 0 | 2 | 0 |
| Urinary Bladder Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Uterine Cervical Neoplasms | 0 | | 2017 | 2017 | 7.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Verruca | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Warts | 0 | | 2018 | 2018 | 6.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
| Zika Virus Infection | 0 | | 2020 | 2020 | 4.0 | low | 0 | 0 | 0 | 0 | 1 | 0 |
Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.Journal of medicinal chemistry, , 08-26, Volume: 64, Issue:16, 2021
Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.Bioorganic & medicinal chemistry letters, , 05-15, Volume: 29, Issue:10, 2019
Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.Journal of medicinal chemistry, , 07-09, Volume: 63, Issue:13, 2020
Repression of BET activity sensitizes homologous recombination-proficient cancers to PARP inhibition.Science translational medicine, , 07-26, Volume: 9, Issue:400, 2017
An Epigenetic Pathway Regulates Sensitivity of Breast Cancer Cells to HER2 Inhibition via FOXO/c-Myc Axis.Cancer cell, , Oct-12, Volume: 28, Issue:4, 2015
BETs abet Tam-R in ER-positive breast cancer.Cell research, , Volume: 24, Issue:8, 2014
BET-Inhibitor I-BET762 and PARP-Inhibitor Talazoparib Synergy in Small Cell Lung Cancer Cells.International journal of molecular sciences, , Dec-16, Volume: 21, Issue:24, 2020
Inhibition of BET bromodomain-dependent XIAP and FLIP expression sensitizes KRAS-mutated NSCLC to pro-apoptotic agents.Cell death & disease, , 09-08, Volume: 7, Issue:9, 2016
Inhibition of BET bromodomains alleviates inflammation in human RPE cells.Biochemical pharmacology, , 06-15, Volume: 110-111, 2016
Suppression of inflammation by a synthetic histone mimic.Nature, , Dec-23, Volume: 468, Issue:7327, 2010
Selective inhibition of BET proteins reduces pancreatic damage and systemic inflammation in bile acid- and fatty acid ethyl ester- but not caerulein-induced acute pancreatitis.Pancreatology : official journal of the International Association of Pancreatology (IAP) ... [et al.], , Volume: 17, Issue:5
Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors.European journal of medicinal chemistry, , Feb-01, Volume: 163, 2019
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.Journal of medicinal chemistry, , Jun-25, Volume: 58, Issue:12, 2015
Targeting STAT5 in hematologic malignancies through inhibition of the bromodomain and extra-terminal (BET) bromodomain protein BRD2.Molecular cancer therapeutics, , Volume: 13, Issue:5, 2014
Targeting the BET family for the treatment of leukemia.Epigenomics, , Volume: 6, Issue:2, 2014
Cancer research: Open ambition.Nature, , Aug-09, Volume: 488, Issue:7410, 2012
BET-Inhibitor I-BET762 and PARP-Inhibitor Talazoparib Synergy in Small Cell Lung Cancer Cells.International journal of molecular sciences, , Dec-16, Volume: 21, Issue:24, 2020
Chemoprevention of Preclinical Breast and Lung Cancer with the Bromodomain Inhibitor I-BET 762.Cancer prevention research (Philadelphia, Pa.), , Volume: 11, Issue:3, 2018
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
Inhibition of BET bromodomain-dependent XIAP and FLIP expression sensitizes KRAS-mutated NSCLC to pro-apoptotic agents.Cell death & disease, , 09-08, Volume: 7, Issue:9, 2016
Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors.European journal of medicinal chemistry, , Feb-01, Volume: 163, 2019
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.Bioorganic & medicinal chemistry, , 02-01, Volume: 27, Issue:3, 2019
Potent antimyeloma activity of the novel bromodomain inhibitors I-BET151 and I-BET762.Blood, , Jan-30, Volume: 123, Issue:5, 2014
BET bromodomain inhibition as a therapeutic strategy to target c-Myc.Cell, , Sep-16, Volume: 146, Issue:6, 2011
Exposure-response analysis of adverse events associated with molibresib and its active metabolites in patients with solid tumors.CPT: pharmacometrics & systems pharmacology, , Volume: 11, Issue:5, 2022
Safety, pharmacokinetic, pharmacodynamic and clinical activity of molibresib for the treatment of nuclear protein in testis carcinoma and other cancers: Results of a Phase I/II open-label, dose escalation study.International journal of cancer, , 03-15, Volume: 150, Issue:6, 2022
Population pharmacokinetic modeling of molibresib and its active metabolites in patients with solid tumors: A semimechanistic autoinduction model.CPT: pharmacometrics & systems pharmacology, , Volume: 10, Issue:7, 2021
Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.Bioorganic & medicinal chemistry letters, , 05-15, Volume: 29, Issue:10, 2019
A BET Bromodomain Inhibitor Suppresses Adiposity-Associated Malignant Transformation.Cancer prevention research (Philadelphia, Pa.), , Volume: 11, Issue:3, 2018
Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment.Bioorganic & medicinal chemistry letters, , 10-15, Volume: 27, Issue:20, 2017
Succinate dehydrogenase B-deficient cancer cells are highly sensitive to bromodomain and extra-terminal inhibitors.Oncotarget, , Apr-25, Volume: 8, Issue:17, 2017
Bromodomains: Structure, function and pharmacology of inhibition.Biochemical pharmacology, , Apr-15, Volume: 106, 2016
Cancer research: Open ambition.Nature, , Aug-09, Volume: 488, Issue:7410, 2012
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
Repression of BET activity sensitizes homologous recombination-proficient cancers to PARP inhibition.Science translational medicine, , 07-26, Volume: 9, Issue:400, 2017
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
Prostate cancer-associated SPOP mutations confer resistance to BET inhibitors through stabilization of BRD4.Nature medicine, , Volume: 23, Issue:9, 2017
BET bromodomain-mediated interaction between ERG and BRD4 promotes prostate cancer cell invasion.Oncotarget, , Jun-21, Volume: 7, Issue:25, 2016
Human telomerase reverse transcriptase in papillary thyroid cancer: gene expression, effects of silencing and regulation by BET inhibitors in thyroid cancer cells.Endocrine, , Volume: 63, Issue:3, 2019
BET bromodomain inhibitor JQ1 modulates microRNA expression in thyroid cancer cells.Oncology reports, , Volume: 39, Issue:2, 2018
MCM5 as a target of BET inhibitors in thyroid cancer cells.Endocrine-related cancer, , Volume: 23, Issue:4, 2016
A Phase I/II Open-Label Study of Molibresib for the Treatment of Relapsed/Refractory Hematologic Malignancies.Clinical cancer research : an official journal of the American Association for Cancer Research, , 02-16, Volume: 29, Issue:4, 2023
BET inhibitor resistance emerges from leukaemia stem cells.Nature, , Sep-24, Volume: 525, Issue:7570, 2015
Recurrent mutations, including NPM1c, activate a BRD4-dependent core transcriptional program in acute myeloid leukemia.Leukemia, , Volume: 28, Issue:2, 2014
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
BRD4 inhibitor IBET upregulates p27kip/cip protein stability in neuroendocrine tumor cells.Cancer biology & therapy, , 04-03, Volume: 18, Issue:4, 2017
A Phase I/II Open-Label Study of Molibresib for the Treatment of Relapsed/Refractory Hematologic Malignancies.Clinical cancer research : an official journal of the American Association for Cancer Research, , 02-16, Volume: 29, Issue:4, 2023
Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.Journal of medicinal chemistry, , 09-27, Volume: 61, Issue:18, 2018
Targeting STAT5 in hematologic malignancies through inhibition of the bromodomain and extra-terminal (BET) bromodomain protein BRD2.Molecular cancer therapeutics, , Volume: 13, Issue:5, 2014
Bromodomain Inhibitors Correct Bioenergetic Deficiency Caused by Mitochondrial Disease Complex I Mutations.Molecular cell, , 10-06, Volume: 64, Issue:1, 2016
Mitochondrial Diseases: Shortcuts to Therapies and Therapeutic Shortcuts.Molecular cell, , 10-06, Volume: 64, Issue:1, 2016
Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.European journal of medicinal chemistry, , May-25, Volume: 152, 2018
BET bromodomain-mediated interaction between ERG and BRD4 promotes prostate cancer cell invasion.Oncotarget, , Jun-21, Volume: 7, Issue:25, 2016
BET bromodomain inhibitors--a novel epigenetic approach in castration-resistant prostate cancer.Cancer biology & therapy, , Volume: 15, Issue:12, 2014
Inhibition of BET bromodomain proteins as a therapeutic approach in prostate cancer.Oncotarget, , Volume: 4, Issue:12, 2013
A Phase I/II Open-Label Study of Molibresib for the Treatment of Relapsed/Refractory Hematologic Malignancies.Clinical cancer research : an official journal of the American Association for Cancer Research, , 02-16, Volume: 29, Issue:4, 2023
Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.Journal of medicinal chemistry, , 09-27, Volume: 61, Issue:18, 2018
Targeting STAT5 in hematologic malignancies through inhibition of the bromodomain and extra-terminal (BET) bromodomain protein BRD2.Molecular cancer therapeutics, , Volume: 13, Issue:5, 2014
Bromodomain Inhibitors Correct Bioenergetic Deficiency Caused by Mitochondrial Disease Complex I Mutations.Molecular cell, , 10-06, Volume: 64, Issue:1, 2016
Mitochondrial Diseases: Shortcuts to Therapies and Therapeutic Shortcuts.Molecular cell, , 10-06, Volume: 64, Issue:1, 2016
Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.European journal of medicinal chemistry, , May-25, Volume: 152, 2018
BET bromodomain-mediated interaction between ERG and BRD4 promotes prostate cancer cell invasion.Oncotarget, , Jun-21, Volume: 7, Issue:25, 2016
BET bromodomain inhibitors--a novel epigenetic approach in castration-resistant prostate cancer.Cancer biology & therapy, , Volume: 15, Issue:12, 2014
Inhibition of BET bromodomain proteins as a therapeutic approach in prostate cancer.Oncotarget, , Volume: 4, Issue:12, 2013
Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.Journal of medicinal chemistry, , 08-26, Volume: 64, Issue:16, 2021
Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.Bioorganic & medicinal chemistry letters, , 05-15, Volume: 29, Issue:10, 2019
Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.Journal of medicinal chemistry, , 07-09, Volume: 63, Issue:13, 2020
Repression of BET activity sensitizes homologous recombination-proficient cancers to PARP inhibition.Science translational medicine, , 07-26, Volume: 9, Issue:400, 2017
An Epigenetic Pathway Regulates Sensitivity of Breast Cancer Cells to HER2 Inhibition via FOXO/c-Myc Axis.Cancer cell, , Oct-12, Volume: 28, Issue:4, 2015
BETs abet Tam-R in ER-positive breast cancer.Cell research, , Volume: 24, Issue:8, 2014
BET-Inhibitor I-BET762 and PARP-Inhibitor Talazoparib Synergy in Small Cell Lung Cancer Cells.International journal of molecular sciences, , Dec-16, Volume: 21, Issue:24, 2020
Inhibition of BET bromodomain-dependent XIAP and FLIP expression sensitizes KRAS-mutated NSCLC to pro-apoptotic agents.Cell death & disease, , 09-08, Volume: 7, Issue:9, 2016
Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.Proceedings of the National Academy of Sciences of the United States of America, , 12-08, Volume: 117, Issue:49, 2020
Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.Bioorganic & medicinal chemistry letters, , 05-15, Volume: 29, Issue:10, 2019
Spinal bromodomain-containing protein 4 contributes to neuropathic pain induced by HIV glycoprotein 120 with morphine in rats.Neuroreport, , 04-11, Volume: 29, Issue:6, 2018
Bromodomain inhibitors, JQ1 and I-BET 762, as potential therapies for pancreatic cancer.Cancer letters, , 05-28, Volume: 394, 2017
Mitochondrial protection impairs BET bromodomain inhibitor-mediated cell death and provides rationale for combination therapeutic strategies.Cell death & disease, , Dec-10, Volume: 6, 2015
Recurrent mutations, including NPM1c, activate a BRD4-dependent core transcriptional program in acute myeloid leukemia.Leukemia, , Volume: 28, Issue:2, 2014
BET inhibition silences expression of MYCN and BCL2 and induces cytotoxicity in neuroblastoma tumor models.PloS one, , Volume: 8, Issue:8, 2013
BET bromodomain inhibition as a therapeutic strategy to target c-Myc.Cell, , Sep-16, Volume: 146, Issue:6, 2011
Inhibition of BET bromodomains alleviates inflammation in human RPE cells.Biochemical pharmacology, , 06-15, Volume: 110-111, 2016
Suppression of inflammation by a synthetic histone mimic.Nature, , Dec-23, Volume: 468, Issue:7327, 2010
Selective inhibition of BET proteins reduces pancreatic damage and systemic inflammation in bile acid- and fatty acid ethyl ester- but not caerulein-induced acute pancreatitis.Pancreatology : official journal of the International Association of Pancreatology (IAP) ... [et al.], , Volume: 17, Issue:5
Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors.European journal of medicinal chemistry, , Feb-01, Volume: 163, 2019
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4, 2016
Structure-Based Design of γ-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.Journal of medicinal chemistry, , Jun-25, Volume: 58, Issue:12, 2015
Targeting STAT5 in hematologic malignancies through inhibition of the bromodomain and extra-terminal (BET) bromodomain protein BRD2.Molecular cancer therapeutics, , Volume: 13, Issue:5, 2014
Targeting the BET family for the treatment of leukemia.Epigenomics, , Volume: 6, Issue:2, 2014
Cancer research: Open ambition.Nature, , Aug-09, Volume: 488, Issue:7410, 2012
BET-Inhibitor I-BET762 and PARP-Inhibitor Talazoparib Synergy in Small Cell Lung Cancer Cells.International journal of molecular sciences, , Dec-16, Volume: 21, Issue:24, 2020
Chemoprevention of Preclinical Breast and Lung Cancer with the Bromodomain Inhibitor I-BET 762.Cancer prevention research (Philadelphia, Pa.), , Volume: 11, Issue:3, 2018
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
Inhibition of BET bromodomain-dependent XIAP and FLIP expression sensitizes KRAS-mutated NSCLC to pro-apoptotic agents.Cell death & disease, , 09-08, Volume: 7, Issue:9, 2016
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.Bioorganic & medicinal chemistry, , 02-01, Volume: 27, Issue:3, 2019
Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors.European journal of medicinal chemistry, , Feb-01, Volume: 163, 2019
Potent antimyeloma activity of the novel bromodomain inhibitors I-BET151 and I-BET762.Blood, , Jan-30, Volume: 123, Issue:5, 2014
BET bromodomain inhibition as a therapeutic strategy to target c-Myc.Cell, , Sep-16, Volume: 146, Issue:6, 2011
The BET inhibitor I-BET762 inhibits pancreatic ductal adenocarcinoma cell proliferation and enhances the therapeutic effect of gemcitabine.Scientific reports, , 05-25, Volume: 8, Issue:1, 2018
BET bromodomain-mediated interaction between ERG and BRD4 promotes prostate cancer cell invasion.Oncotarget, , Jun-21, Volume: 7, Issue:25, 2016
Exposure-response analysis of adverse events associated with molibresib and its active metabolites in patients with solid tumors.CPT: pharmacometrics & systems pharmacology, , Volume: 11, Issue:5, 2022
Safety, pharmacokinetic, pharmacodynamic and clinical activity of molibresib for the treatment of nuclear protein in testis carcinoma and other cancers: Results of a Phase I/II open-label, dose escalation study.International journal of cancer, , 03-15, Volume: 150, Issue:6, 2022
Population pharmacokinetic modeling of molibresib and its active metabolites in patients with solid tumors: A semimechanistic autoinduction model.CPT: pharmacometrics & systems pharmacology, , Volume: 10, Issue:7, 2021
Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.Bioorganic & medicinal chemistry letters, , 05-15, Volume: 29, Issue:10, 2019
A BET Bromodomain Inhibitor Suppresses Adiposity-Associated Malignant Transformation.Cancer prevention research (Philadelphia, Pa.), , Volume: 11, Issue:3, 2018
Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment.Bioorganic & medicinal chemistry letters, , 10-15, Volume: 27, Issue:20, 2017
Succinate dehydrogenase B-deficient cancer cells are highly sensitive to bromodomain and extra-terminal inhibitors.Oncotarget, , Apr-25, Volume: 8, Issue:17, 2017
Bromodomains: Structure, function and pharmacology of inhibition.Biochemical pharmacology, , Apr-15, Volume: 106, 2016
Cancer research: Open ambition.Nature, , Aug-09, Volume: 488, Issue:7410, 2012
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.Bioorganic & medicinal chemistry, , 02-01, Volume: 27, Issue:3, 2019
Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.European journal of medicinal chemistry, , Nov-15, Volume: 182, 2019
Discovery of a series of dihydroquinoxalin-2(1H)-ones as selective BET inhibitors from a dual PLK1-BRD4 inhibitor.European journal of medicinal chemistry, , Sep-08, Volume: 137, 2017
Repression of BET activity sensitizes homologous recombination-proficient cancers to PARP inhibition.Science translational medicine, , 07-26, Volume: 9, Issue:400, 2017
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
Biology and evolution of poorly differentiated neuroendocrine tumors.Nature medicine, , Jun-06, Volume: 23, Issue:6, 2017
Prostate cancer-associated SPOP mutations confer resistance to BET inhibitors through stabilization of BRD4.Nature medicine, , Volume: 23, Issue:9, 2017
BET bromodomain-mediated interaction between ERG and BRD4 promotes prostate cancer cell invasion.Oncotarget, , Jun-21, Volume: 7, Issue:25, 2016
Human telomerase reverse transcriptase in papillary thyroid cancer: gene expression, effects of silencing and regulation by BET inhibitors in thyroid cancer cells.Endocrine, , Volume: 63, Issue:3, 2019
BET bromodomain inhibitor JQ1 modulates microRNA expression in thyroid cancer cells.Oncology reports, , Volume: 39, Issue:2, 2018
MCM5 as a target of BET inhibitors in thyroid cancer cells.Endocrine-related cancer, , Volume: 23, Issue:4, 2016
A Phase I/II Open-Label Study of Molibresib for the Treatment of Relapsed/Refractory Hematologic Malignancies.Clinical cancer research : an official journal of the American Association for Cancer Research, , 02-16, Volume: 29, Issue:4, 2023
BET inhibitor resistance emerges from leukaemia stem cells.Nature, , Sep-24, Volume: 525, Issue:7570, 2015
Recurrent mutations, including NPM1c, activate a BRD4-dependent core transcriptional program in acute myeloid leukemia.Leukemia, , Volume: 28, Issue:2, 2014
Safety/Toxicity (3)
| Article | Year |
|---|
Safety, pharmacokinetic, pharmacodynamic and clinical activity of molibresib for the treatment of nuclear protein in testis carcinoma and other cancers: Results of a Phase I/II open-label, dose escalation study.
International journal of cancer, , 03-15, Volume: 150, Issue:6 | 2022 |
Exposure-response analysis of adverse events associated with molibresib and its active metabolites in patients with solid tumors.
CPT: pharmacometrics & systems pharmacology, , Volume: 11, Issue:5 | 2022 |
BET inhibition silences expression of MYCN and BCL2 and induces cytotoxicity in neuroblastoma tumor models.
PloS one, , Volume: 8, Issue:8 | 2013 |
Pharmacokinetics (3)
| Article | Year |
|---|
Safety, pharmacokinetic, pharmacodynamic and clinical activity of molibresib for the treatment of nuclear protein in testis carcinoma and other cancers: Results of a Phase I/II open-label, dose escalation study.
International journal of cancer, , 03-15, Volume: 150, Issue:6 | 2022 |
Population pharmacokinetic modeling of molibresib and its active metabolites in patients with solid tumors: A semimechanistic autoinduction model.
CPT: pharmacometrics & systems pharmacology, , Volume: 10, Issue:7 | 2021 |
An Adaptive Physiologically Based Pharmacokinetic-Driven Design to Investigate the Effect of Itraconazole and Rifampicin on the Pharmacokinetics of Molibresib (GSK525762) in Healthy Female Volunteers.
Journal of clinical pharmacology, , Volume: 61, Issue:1 | 2021 |
Bioavailability (9)
| Article | Year |
|---|
Safety, pharmacokinetic, pharmacodynamic and clinical activity of molibresib for the treatment of nuclear protein in testis carcinoma and other cancers: Results of a Phase I/II open-label, dose escalation study.
International journal of cancer, , 03-15, Volume: 150, Issue:6 | 2022 |
Exposure-response analysis of adverse events associated with molibresib and its active metabolites in patients with solid tumors.
CPT: pharmacometrics & systems pharmacology, , Volume: 11, Issue:5 | 2022 |
Population pharmacokinetic modeling of molibresib and its active metabolites in patients with solid tumors: A semimechanistic autoinduction model.
CPT: pharmacometrics & systems pharmacology, , Volume: 10, Issue:7 | 2021 |
An Adaptive Physiologically Based Pharmacokinetic-Driven Design to Investigate the Effect of Itraconazole and Rifampicin on the Pharmacokinetics of Molibresib (GSK525762) in Healthy Female Volunteers.
Journal of clinical pharmacology, , Volume: 61, Issue:1 | 2021 |
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
Molecular pharmacology, , Volume: 96, Issue:5 | 2019 |
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorganic & medicinal chemistry, , 02-01, Volume: 27, Issue:3 | 2019 |
Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
Journal of medicinal chemistry, , 05-11, Volume: 60, Issue:9 | 2017 |
Highly predictive and interpretable models for PAMPA permeability.
Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3 | 2017 |
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation.
Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4 | 2016 |
Dosage (4)
| Article | Year |
|---|
Exposure-response analysis of adverse events associated with molibresib and its active metabolites in patients with solid tumors.
CPT: pharmacometrics & systems pharmacology, , Volume: 11, Issue:5 | 2022 |
Population pharmacokinetic modeling of molibresib and its active metabolites in patients with solid tumors: A semimechanistic autoinduction model.
CPT: pharmacometrics & systems pharmacology, , Volume: 10, Issue:7 | 2021 |
Human telomerase reverse transcriptase in papillary thyroid cancer: gene expression, effects of silencing and regulation by BET inhibitors in thyroid cancer cells.
Endocrine, , Volume: 63, Issue:3 | 2019 |
Straightforward hit identification approach in fragment-based discovery of bromodomain-containing protein 4 (BRD4) inhibitors.
Bioorganic & medicinal chemistry, , 07-23, Volume: 26, Issue:12 | 2018 |