onc201 profile

TIC10 compound: a TRAIL-dependent antitumor agent; structure in first source [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

ID Source	ID
PubMed CID	73777259
CHEMBL ID	4297310
SCHEMBL ID	16227974
MeSH ID	M000607536

Synonym
1616632-77-9
onc-201
nsc-350625
S7963
CS-3564
c24h26n4o
7-benzyl-4-(2-methylbenzyl)-1,2,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4h)-one
tic10 active isomer
angular tic10
onc201
active isomer 2
HY-15615A
tic10 compound
1342897-86-2
dordaviprone
onc 201 [who-dd]
imidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1h)-one, 2,4,6,7,8,9-hexahydro-4-[(2-methylphenyl)methyl]-7-(phenylmethyl)-
dordaviprone [inn]
9U35A31JAI ,
onc 201
unii-9u35a31jai
nsc 350625
7-benzyl-4-[(2-methylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1h)-one
7-benzyl-4-(2-methylbenzyl)-1,2,6,7,8,9-hexahydroimidazo(1,2-a)pyrido(3,4-e)pyrimidin-5(4h)-one
2,4,6,7,8,9-hexahydro-4-((2-methylphenyl)methyl)-7-phenylmethyl)imidazo)(1,2-a)pyrido(3,4-e)pyrimidin-5(1h)-one
2,4,6,7,8,9-hexahydro-4-((2-methylphenyl)methyl)-7-(phenylmethyl)imidazo(1,2-a)pyrido(3,4-e)pyrimidin-5(1h)-one
AKOS025404904
J-690224
SCHEMBL16227974
EX-A669
mfcd28118993
NCGC00386747-06
NCGC00386747-09
FT-0700231
Q27895916
Z3244609314
DB14844
AS-16735
BCP14991
gtpl9978
SB17110
HMS3874G13
NCGC00386747-10
CCG-264705
nsc-784931
nsc784931
A883070
CHEMBL4297310
SY242153
NCGC00386747-03
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
tic10?
bdbm50606048

Excerpt	Reference	Relevance
"ONC201 is a small molecular anticancer agent currently in multiple Phase II clinical trials. "	( Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3- Fang, K; Gao, G; Ma, Z; Sun, H, 2019)	1.96
"ONC201 is a potent inducer of the tumor necrosis factor related apoptosis inducing ligand (TRAIL) pathway."	( Combination of ONC201 and TLY012 induces selective, synergistic apoptosis in vitro and significantly delays PDAC xenograft growth in vivo. Carneiro, BA; El-Deiry, WS; Jhaveri, AV; Lee, S; Lee, YS; Navaraj, A; Prabhu, VV; Ralff, MD; Ross, EA; Safran, H; Zhou, L, 2021)	1.7
"ONC201 is a bitopic DRD2 antagonist with preclinical ONC201 activity in desmoplastic small round cell tumor (DSRCT)."	( Phase II Study of ONC201 in Neuroendocrine Tumors including Pheochromocytoma-Paraganglioma and Desmoplastic Small Round Cell Tumor. Allen, JE; Anderson, PM; Gortz, J; Mian, O; Morrow, S; Prabhu, V; Stoignew, M; Tarapore, RS; Thomas, S; Trucco, MM; Zahler, S, 2022)	1.78
"ONC201 is an oral selective antagonist of the dopamine D2 receptor and direct activator of caseinolytic protease P. "	( Neuroendocrine and Rare Tumor Advances: A New and Promising TRAIL Emerges. Owen, DH; Trikalinos, NA, 2022)	2.16
"ONC201 is a small molecule that can cause nonapoptotic cell death through loss of mitochondrial function. "	( A Single-Arm, Open-Label Phase II Study of ONC201 in Recurrent/Refractory Metastatic Breast Cancer and Advanced Endometrial Carcinoma. Annunziata, CM; Atkins, SLP; Burks, C; Gatti-Mays, ME; Greer, YE; Houston, N; Jenkins, S; Lee, JM; Lee, MJ; Lee, S; Lipkowitz, S; Nagashima, K; Rastogi, S; Sato, N; Trepel, JB; Zimmer, AS, 2023)	2.62
"ONC201 is a small molecule selective antagonist of dopamine receptor D2/3 (DRD2/3) with an exceptional safety profile."	( Pediatric and adult H3 K27M-mutant diffuse midline glioma treated with the selective DRD2 antagonist ONC201. Allen, JE; Arillaga-Romany, I; Batchelor, T; Cherrick, I; Chi, AS; Daghistani, D; Gardner, S; Hall, MD; Karajannis, MA; Khatib, Z; Khatua, S; Kline, C; Kong, XT; Korones, D; Mehta, MP; Merdinger, K; Minturn, J; Mueller, S; Niazi, TN; Odia, Y; Oster, W; Schalop, L; Shonka, N; Stogniew, M; Sumrall, A; Tarapore, RS; Umemura, Y; Waanders, A; Weathers, SP; Wen, PY; Zaky, W, 2019)	1.45
"ONC201 is a dopamine receptor D2 (DRD2) antagonist that penetrates the blood-brain barrier. "	( Biological activity of weekly ONC201 in adult recurrent glioblastoma patients. Allen, JE; Arrillaga-Romany, I; Batchelor, TT; Mehta, M; Merdinger, K; Odia, Y; Oster, W; Prabhu, VV; Stogniew, M; Tarapore, RS; Wen, PY, 2020)	2.29
"ONC201/TIC10 is an anticancer molecule that antagonizes the dopamine receptor D2 and affects mitochondria integrity in tumor cells."	( Metabolic and inflammatory reprogramming of macrophages by ONC201 translates in a pro-inflammatory environment even in presence of glioblastoma cells. Geiß, C; Poschet, G; Régnier-Vigouroux, A; Ruf, W; Witzler, C, 2021)	1.59
"ONC201 is an orally bioavailable Dopamine Receptor D2 inhibitor demonstrating anticancer activity and was found to induce UPR."	( ONC201 induces the unfolded protein response (UPR) in high- and low-grade ovarian carcinoma cell lines and leads to cell death regardless of platinum sensitivity. Boerner, J; Buck, S; Dzinic, S; Polin, L; Rumman, M; Winer, IS, 2021)	2.79
"ONC201 is a first-in-class anti-tumor agent with clinical efficacy in some forms of high-grade gliomas."	( Effects of the DRD2/3 antagonist ONC201 and radiation in glioblastoma. Allen, JE; Bhat, K; Cloughesy, TF; He, L; Ioannidis, A; Kornblum, HI; Liau, LM; Nghiemphu, PL; Nguyen, NT; Pajonk, F; Zhang, L, 2021)	1.62
"ONC201 is a first-in-class imipridone compound that is in clinical trials for the treatment of high-grade gliomas and other advanced cancers. "	( Pharmacological Characterization of the Imipridone Anticancer Drug ONC201 Reveals a Negative Allosteric Mechanism of Action at the D Allen, JE; Cuoco, CA; Day, MM; Free, RB; Lane, JR; Laporte, SA; Namkung, Y; Prabhu, VV; Sanchez-Soto, M; Shi, L; Sibley, DR; Willette, BKA; Xie, B, 2021)	2.3
"ONC201 is a first-in-class small molecule imipridone in Phase I/II clinical trials for advanced cancer."	( Cancer stem cell-related gene expression as a potential biomarker of response for first-in-class imipridone ONC201 in solid tumors. Allen, JE; Batchelor, TT; Benes, CH; Chi, AS; El-Deiry, WS; Elemento, O; Garnett, MJ; Kline, CLB; Lev, A; Lulla, AR; Madhukar, NS; McDermott, U; Prabhu, VV; Ralff, MD; Van den Heuvel, APJ; Zhao, D, 2017)	1.39
"ONC201/TIC10 is a first-in-class small molecule inducer of TRAIL that causes early activation of the integrated stress response. "	( Role of Dopamine Receptors in the Anticancer Activity of ONC201. Abbosh, PH; Allen, JE; Dicker, DT; El-Deiry, WS; Kline, CLB; Lulla, AR; Ralff, MD; Wagner, JM, 2018)	2.17
"ONC201 is a first-in-class, orally active antitumor agent that upregulates cytotoxic TRAIL pathway signaling in cancer cells. "	( Dose intensification of TRAIL-inducing ONC201 inhibits metastasis and promotes intratumoral NK cell recruitment. Bertino, J; Cai, KQ; Campbell, KS; Chesson, CB; El-Deiry, WS; Hensley, HH; Kaufman, H; Kline, CL; MacFarlane, AW; Newman, JH; Olszanski, AJ; Ralff, MD; Ross, EA; Stein, M; Wagner, J; Zhou, L; Zloza, A, 2018)	2.19
"ONC201 is a first-in-class imipridone molecule currently in clinical trials for the treatment of multiple cancers. "	( Mitochondrial Protease ClpP is a Target for the Anticancer Compounds ONC201 and Related Analogues. Aponte-Collazo, LJ; Ashamalla, H; Dicheva, N; East, MP; Fennell, EMJ; Gilbert, TSK; Graves, AC; Graves, LM; Graves, PR; Hale, AE; Herring, LE; Holmuhamedov, E; Iwanowicz, EJ; Karanewsky, DS; Lockett, MR; McDonald, IM; Moorman, NJ, 2019)	2.19
"ONC201 is a novel and potent FOXO3a activator capable of inducing TRAIL."	( Small molecule ONC201 inhibits HIV-1 replication in macrophages via FOXO3a and TRAIL. Gao, F; Gorantla, S; Huang, Y; Li, Y; Lin, H; Poluektova, LY; Wang, H; Zhao, J; Zhao, R; Zheng, JC, 2019)	1.59
"ONC201/TIC10 is a small-molecule inducer of the TRAIL gene under current investigation as a novel anticancer agent. "	( Genetic and Pharmacological Screens Converge in Identifying FLIP, BCL2, and IAP Proteins as Key Regulators of Sensitivity to the TRAIL-Inducing Anticancer Agent ONC201/TIC10. Allen, JE; Beck, A; Dicker, DT; El-Deiry, WS; Fritz, JL; Lim, B; Prabhu, VV; Talekar, M; van den Heuvel, AP, 2015)	2.06
"ONC201/TIC10 is a first-in-class antitumor agent that induces TRAIL pathway-mediated cell death in cancer cells without observed toxicity."	( Small-Molecule ONC201/TIC10 Targets Chemotherapy-Resistant Colorectal Cancer Stem-like Cells in an Akt/Foxo3a/TRAIL-Dependent Manner. Allen, JE; Dicker, DT; El-Deiry, WS; Prabhu, VV, 2015)	1.49
"ONC201/TIC10 is a small molecule initially discovered by its ability to coordinately induce and activate the TRAIL pathway selectively in tumor cells and has recently entered clinical trials in adult advanced cancers. "	( ONC201 induces cell death in pediatric non-Hodgkin's lymphoma cells. Allen, JE; Dicker, DT; El-Deiry, WS; Talekar, MK, 2015)	3.3
"ONC201 is a first-in-class small molecule that activates p53-independent apoptosis, has a benign safety profile, and is in early clinical trials."	( ATF4 induction through an atypical integrated stress response to ONC201 triggers p53-independent apoptosis in hematological malignancies. Allen, JE; Andreeff, M; Borthakur, G; Chachad, D; Davis, RE; Huang, X; Ishizawa, J; Jacamo, RO; Kantarjian, H; Kojima, K; Konopleva, M; Lee, HC; Lorenzi, PL; Ma, W; McDonnell, T; Miranda, RN; Mu, H; Neelapu, SS; Orlowski, R; Ruvolo, P; Ruvolo, V; Sarbassov, dos D; Tabe, Y; Wang, M; Wang, Z; Zeng, Z, 2016)	1.39

Excerpt	Reference	Relevance
"ONC201 has a safety profile and is currently in phase II clinical trials for the treatment of various malignancies."	( ONC201 activates ER stress to inhibit the growth of triple-negative breast cancer cells. Gajan, A; Kho, D; Wu, GS; Wu, K; Xu, J; Yuan, X, 2017)	2.62
"ONC201 efficacy has been shown in glioblastoma animal models and is inversely correlated with dopamine receptor DRD5 expression."	( Biological activity of weekly ONC201 in adult recurrent glioblastoma patients. Allen, JE; Arrillaga-Romany, I; Batchelor, TT; Mehta, M; Merdinger, K; Odia, Y; Oster, W; Prabhu, VV; Stogniew, M; Tarapore, RS; Wen, PY, 2020)	1.57

Excerpt	Reference	Relevance
"ONC201 treatment caused alterations in peripheral immune cell subsets."	( A Single-Arm, Open-Label Phase II Study of ONC201 in Recurrent/Refractory Metastatic Breast Cancer and Advanced Endometrial Carcinoma. Annunziata, CM; Atkins, SLP; Burks, C; Gatti-Mays, ME; Greer, YE; Houston, N; Jenkins, S; Lee, JM; Lee, MJ; Lee, S; Lipkowitz, S; Nagashima, K; Rastogi, S; Sato, N; Trepel, JB; Zimmer, AS, 2023)	1.89
"ONC201 treatment increased 2-hydroxyglutarate levels in cultured H3K27M-DMG cells and patient CSF samples."	( Clinical Efficacy of ONC201 in H3K27M-Mutant Diffuse Midline Gliomas Is Driven by Disruption of Integrated Metabolic and Epigenetic Pathways. Agar, NYR; Allen, JE; Alonso, MM; Arrillaga-Romany, I; Baquer, G; Batchelor, TT; Baum, H; Beccaria, K; Burant, CF; Butowski, NA; Cain, JE; Cartaxo, RT; Chi, A; Chinnaiyan, A; Chung, C; Cloughesy, TF; Daghistani, D; de Groot, J; de la Nava, D; Deogharkar, A; Ding, Y; Duchatel, RJ; Dun, MD; Ellingson, BM; Eze, A; Filbin, MG; Franson, A; Gardner, SL; Garton, H; Grill, J; Hall, MD; Harrison, RA; Hawes, D; Jain, R; Ji, S; Jiang, L; John, V; Judkins, AR; Kachman, M; Kawakibi, AR; Kim, MM; Kline, C; Koschmann, C; Kumar-Sinha, C; Kurokawa, R; Lyssiotis, CA; Mehta, M; Messinger, D; Mody, R; Mota, M; Mottl, SL; Mueller, S; Nazarian, J; Odia, Y; Peterson, E; Pratt, D; Pun, M; Qin, T; Ramage, S; Ravi, K; Regan, MS; Resnick, A; Sajjakulnukit, P; Schmidt, SV; Schwartz, J; Schwendeman, A; Shonka, N; Spitzer, J; Stopka, SA; Sumrall, A; Sweha, SR; Tarapore, RS; Umemura, Y; Varlet, P; Venneti, S; Wahl, D; Walling, D; Waszak, SM; Waugh, A; Wen, PY; Xia, Z; Yadav, VN; Yang, F; Zhao, L, 2023)	1.95
"ONC201/TIC10 treatment also decreased xenograft tumor initiation and was superior to 5-fluorouracil treatment."	( Small-Molecule ONC201/TIC10 Targets Chemotherapy-Resistant Colorectal Cancer Stem-like Cells in an Akt/Foxo3a/TRAIL-Dependent Manner. Allen, JE; Dicker, DT; El-Deiry, WS; Prabhu, VV, 2015)	1.49
"Treatment with ONC201/TIC10 and 2-Deoxyglucose results in a dual metabolic reprogramming of glioblastoma cells resulting in a synergistic anti-neoplastic activity. "	( Dual metabolic reprogramming by ONC201/TIC10 and 2-Deoxyglucose induces energy depletion and synergistic anti-cancer activity in glioblastoma. Debatin, KM; Dwucet, A; Halatsch, ME; Hlavac, M; Karpel-Massler, G; Kast, RE; Pruss, M; Siegelin, MD; Tanriover, M; Westhoff, MA; Wirtz, CR, 2020)	1.19

Excerpt	Reference	Relevance
" Clinical trials in CRC and other tumor types have demonstrated that therapeutics targeting the vascular endothelial growth factor (VEGF) pathway, such as bevacizumab, are effective in combination with certain chemotherapeutic agents."	( Anti-tumor effects of ONC201 in combination with VEGF-inhibitors significantly impacts colorectal cancer growth and survival in vivo through complementary non-overlapping mechanisms. El-Deiry, WS; Khazak, V; Kline, CL; Wagner, J; Zhou, L, 2018)	0.8
"With the use of both a murine VEGF inhibitor in syngeneic models, and bevacizumab in human cell line-derived xenografts, we demonstrate that ONC201 in combination with anti-angiogenic therapies such as bevacizumab represents a promising approach for further testing in the clinic for the treatment of CRC."	( Anti-tumor effects of ONC201 in combination with VEGF-inhibitors significantly impacts colorectal cancer growth and survival in vivo through complementary non-overlapping mechanisms. El-Deiry, WS; Khazak, V; Kline, CL; Wagner, J; Zhou, L, 2018)	1
" Western blotting and immunostaining assay showed that raw lacquer extract in combination with ONC201 induced tumor necrosis factor-related apoptosis-inducing ligand/death receptor-5 expression activation, inhibited the expression of cleaved caspase-8/procaspase-8, and reduced the expression of p-mTOR/mTOR and p-S6K/S6K."	( Raw Lacquer Extract from Toxicodendron vernicifluum in Combination with ONC201 Enhances the Inhibitory Effects on Colorectal Cancer Cell Activity. Jin, Y; Jin, Z, 2023)	1.36
"These results indicated that raw lacquer extract in combination with ONC201 enhanced the inhibitory effects on colorectal cancer cell activity."	( Raw Lacquer Extract from Toxicodendron vernicifluum in Combination with ONC201 Enhances the Inhibitory Effects on Colorectal Cancer Cell Activity. Jin, Y; Jin, Z, 2023)	1.38

Excerpt	Reference	Relevance
"Cell membrane permeability is an important determinant for oral absorption and bioavailability of a drug molecule."	( Highly predictive and interpretable models for PAMPA permeability. Jadhav, A; Kerns, E; Nguyen, K; Shah, P; Sun, H; Xu, X; Yan, Z; Yu, KR, 2017)	0.46
"The ATP-binding cassette transporter P-glycoprotein (P-gp) is known to limit both brain penetration and oral bioavailability of many chemotherapy drugs."	( A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Ambudkar, SV; Brimacombe, KR; Chen, L; Gottesman, MM; Guha, R; Hall, MD; Klumpp-Thomas, C; Lee, OW; Lee, TD; Lusvarghi, S; Robey, RW; Shen, M; Tebase, BG, 2019)	0.51
" ONC201 is an orally bioavailable Dopamine Receptor D2 inhibitor demonstrating anticancer activity and was found to induce UPR."	( ONC201 induces the unfolded protein response (UPR) in high- and low-grade ovarian carcinoma cell lines and leads to cell death regardless of platinum sensitivity. Boerner, J; Buck, S; Dzinic, S; Polin, L; Rumman, M; Winer, IS, 2021)	2.97
" ONC201 is the founding member of the imipridone class, comprised of orally bioavailable small molecules that have shown efficacy in multiple tumor types both in animal models and in Phase I/II clinical trials."	( Combination of ONC201 and TLY012 induces selective, synergistic apoptosis in vitro and significantly delays PDAC xenograft growth in vivo. Carneiro, BA; El-Deiry, WS; Jhaveri, AV; Lee, S; Lee, YS; Navaraj, A; Prabhu, VV; Ralff, MD; Ross, EA; Safran, H; Zhou, L, 2021)	1.88

Excerpt	Relevance	Reference
" In vitro studies indicated a strikingly different dose-response relationship when comparing tumor and normal cells where maximal effects are much stronger in tumor cells than in normal cells."	( First-In-Class Small Molecule ONC201 Induces DR5 and Cell Death in Tumor but Not Normal Cells to Provide a Wide Therapeutic Index as an Anti-Cancer Agent. Allen, JE; Crowder, R; Crowder, RN; El-Deiry, WS, 2015)	0.71
" ONC201 is orally active with infrequent dosing in animals models, causes sustained pharmacodynamic effects, and is not genotoxic."	( Discovery and clinical introduction of first-in-class imipridone ONC201. Al-Mulla, F; Allen, JE; Andreeff, M; Baumeister, M; Benes, C; Bertino, J; Borthakur, G; Dicker, DT; Duvic, M; El-Deiry, WS; Elemento, O; Flaherty, K; Ishizawa, J; Kaufman, HL; Kline, CL; Lev, A; Lim, B; Lulla, A; Madhukar, N; Nallaganchu, BR; Olson, GL; Oster, W; Pottorf, RS; Prabhu, VV; Schalop, L; Stein, M; Stogniew, M; Talekar, MK; Wagner, J; Wang, ML; Wu, GS; Zhou, L, 2016)	1.58
" ONC201 has demonstrated safety and preliminary efficacy in a first-in-human trial in which patients were dosed every 3 weeks."	( Dose intensification of TRAIL-inducing ONC201 inhibits metastasis and promotes intratumoral NK cell recruitment. Bertino, J; Cai, KQ; Campbell, KS; Chesson, CB; El-Deiry, WS; Hensley, HH; Kaufman, H; Kline, CL; MacFarlane, AW; Newman, JH; Olszanski, AJ; Ralff, MD; Ross, EA; Stein, M; Wagner, J; Zhou, L; Zloza, A, 2018)	1.66
" ONC201 is well tolerated in adult recurrent glioblastoma patients with dosing every 3 weeks and has achieved an objective radiographic response in a patient harboring the H3 K27M mutation."	( Biological activity of weekly ONC201 in adult recurrent glioblastoma patients. Allen, JE; Arrillaga-Romany, I; Batchelor, TT; Mehta, M; Merdinger, K; Odia, Y; Oster, W; Prabhu, VV; Stogniew, M; Tarapore, RS; Wen, PY, 2020)	1.76
" In vivo, weekly dosing of single agent ONC201 decreased xenograft tumor size by ~50% compared to vehicle."	( ONC201 induces the unfolded protein response (UPR) in high- and low-grade ovarian carcinoma cell lines and leads to cell death regardless of platinum sensitivity. Boerner, J; Buck, S; Dzinic, S; Polin, L; Rumman, M; Winer, IS, 2021)	2.33

Protein	Taxonomy	Measurement	Average (µ)	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
cytochrome P450 family 3 subfamily A polypeptide 4	Homo sapiens (human)	Potency	11.9877	0.0123	7.9835	43.2770	AID1645841
G	Vesicular stomatitis virus	Potency	30.1116	0.0123	8.9648	39.8107	AID1645842
cytochrome P450 2D6	Homo sapiens (human)	Potency	11.9877	0.0010	8.3798	61.1304	AID1645840
Interferon beta	Homo sapiens (human)	Potency	30.1116	0.0033	9.1582	39.8107	AID1645842
HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)	Potency	30.1116	0.0123	8.9648	39.8107	AID1645842
Inositol hexakisphosphate kinase 1	Homo sapiens (human)	Potency	30.1116	0.0123	8.9648	39.8107	AID1645842
cytochrome P450 2C9, partial	Homo sapiens (human)	Potency	30.1116	0.0123	8.9648	39.8107	AID1645842
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Cytochrome P450 1A2	Homo sapiens (human)	IC50 (µMol)	10.0000	0.0001	1.7740	10.0000	AID1911189
Cytochrome P450 3A4	Homo sapiens (human)	IC50 (µMol)	10.0000	0.0001	1.7536	10.0000	AID1911192
Cytochrome P450 2C8	Homo sapiens (human)	IC50 (µMol)	10.0000	0.0008	1.8848	7.9000	AID1911194
Cytochrome P450 2D6	Homo sapiens (human)	IC50 (µMol)	7.7300	0.0000	2.0151	10.0000	AID1911193
Cytochrome P450 2C9	Homo sapiens (human)	IC50 (µMol)	10.0000	0.0000	2.8005	10.0000	AID1911190
Cytochrome P450 2B6	Homo sapiens (human)	IC50 (µMol)	10.0000	0.0011	3.4186	10.0000	AID1911124
Cytochrome P450 2C19	Homo sapiens (human)	IC50 (µMol)	10.0000	0.0000	2.3983	10.0000	AID1911191
Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)	IC50 (µMol)	3.7100	0.0009	1.9014	10.0000	AID1911195
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)	EC50 (µMol)	1.0000	1.0000	1.0000	1.0000	AID1911131
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Process	via Protein(s)	Taxonomy
cell surface receptor signaling pathway via JAK-STAT	Interferon beta	Homo sapiens (human)
response to exogenous dsRNA	Interferon beta	Homo sapiens (human)
B cell activation involved in immune response	Interferon beta	Homo sapiens (human)
cell surface receptor signaling pathway	Interferon beta	Homo sapiens (human)
cell surface receptor signaling pathway via JAK-STAT	Interferon beta	Homo sapiens (human)
response to virus	Interferon beta	Homo sapiens (human)
positive regulation of autophagy	Interferon beta	Homo sapiens (human)
cytokine-mediated signaling pathway	Interferon beta	Homo sapiens (human)
natural killer cell activation	Interferon beta	Homo sapiens (human)
positive regulation of peptidyl-serine phosphorylation of STAT protein	Interferon beta	Homo sapiens (human)
cellular response to interferon-beta	Interferon beta	Homo sapiens (human)
B cell proliferation	Interferon beta	Homo sapiens (human)
negative regulation of viral genome replication	Interferon beta	Homo sapiens (human)
innate immune response	Interferon beta	Homo sapiens (human)
positive regulation of innate immune response	Interferon beta	Homo sapiens (human)
regulation of MHC class I biosynthetic process	Interferon beta	Homo sapiens (human)
negative regulation of T cell differentiation	Interferon beta	Homo sapiens (human)
positive regulation of transcription by RNA polymerase II	Interferon beta	Homo sapiens (human)
defense response to virus	Interferon beta	Homo sapiens (human)
type I interferon-mediated signaling pathway	Interferon beta	Homo sapiens (human)
neuron cellular homeostasis	Interferon beta	Homo sapiens (human)
cellular response to exogenous dsRNA	Interferon beta	Homo sapiens (human)
cellular response to virus	Interferon beta	Homo sapiens (human)
negative regulation of Lewy body formation	Interferon beta	Homo sapiens (human)
negative regulation of T-helper 2 cell cytokine production	Interferon beta	Homo sapiens (human)
positive regulation of apoptotic signaling pathway	Interferon beta	Homo sapiens (human)
response to exogenous dsRNA	Interferon beta	Homo sapiens (human)
B cell differentiation	Interferon beta	Homo sapiens (human)
natural killer cell activation involved in immune response	Interferon beta	Homo sapiens (human)
adaptive immune response	Interferon beta	Homo sapiens (human)
T cell activation involved in immune response	Interferon beta	Homo sapiens (human)
humoral immune response	Interferon beta	Homo sapiens (human)
positive regulation of T cell mediated cytotoxicity	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
adaptive immune response	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
regulation of T cell anergy	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
defense response	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
immune response	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
detection of bacterium	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
regulation of interleukin-12 production	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
regulation of interleukin-6 production	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
protection from natural killer cell mediated cytotoxicity	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
innate immune response	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
regulation of dendritic cell differentiation	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
antigen processing and presentation of endogenous peptide antigen via MHC class Ib	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
steroid catabolic process	Cytochrome P450 1A2	Homo sapiens (human)
porphyrin-containing compound metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
cholesterol metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
estrogen metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
toxin biosynthetic process	Cytochrome P450 1A2	Homo sapiens (human)
post-embryonic development	Cytochrome P450 1A2	Homo sapiens (human)
alkaloid metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
regulation of gene expression	Cytochrome P450 1A2	Homo sapiens (human)
monoterpenoid metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
dibenzo-p-dioxin metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 1A2	Homo sapiens (human)
lung development	Cytochrome P450 1A2	Homo sapiens (human)
methylation	Cytochrome P450 1A2	Homo sapiens (human)
monocarboxylic acid metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 1A2	Homo sapiens (human)
retinol metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
long-chain fatty acid biosynthetic process	Cytochrome P450 1A2	Homo sapiens (human)
cellular respiration	Cytochrome P450 1A2	Homo sapiens (human)
aflatoxin metabolic process	Cytochrome P450 1A2	Homo sapiens (human)
hydrogen peroxide biosynthetic process	Cytochrome P450 1A2	Homo sapiens (human)
oxidative demethylation	Cytochrome P450 1A2	Homo sapiens (human)
cellular response to cadmium ion	Cytochrome P450 1A2	Homo sapiens (human)
omega-hydroxylase P450 pathway	Cytochrome P450 1A2	Homo sapiens (human)
lipid hydroxylation	Cytochrome P450 3A4	Homo sapiens (human)
lipid metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
steroid catabolic process	Cytochrome P450 3A4	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
cholesterol metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
androgen metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
estrogen metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
alkaloid catabolic process	Cytochrome P450 3A4	Homo sapiens (human)
monoterpenoid metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
calcitriol biosynthetic process from calciol	Cytochrome P450 3A4	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 3A4	Homo sapiens (human)
vitamin D metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
vitamin D catabolic process	Cytochrome P450 3A4	Homo sapiens (human)
retinol metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
retinoic acid metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
long-chain fatty acid biosynthetic process	Cytochrome P450 3A4	Homo sapiens (human)
aflatoxin metabolic process	Cytochrome P450 3A4	Homo sapiens (human)
oxidative demethylation	Cytochrome P450 3A4	Homo sapiens (human)
lipid hydroxylation	Cytochrome P450 2C8	Homo sapiens (human)
organic acid metabolic process	Cytochrome P450 2C8	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2C8	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 2C8	Homo sapiens (human)
estrogen metabolic process	Cytochrome P450 2C8	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 2C8	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 2C8	Homo sapiens (human)
retinol metabolic process	Cytochrome P450 2C8	Homo sapiens (human)
retinoic acid metabolic process	Cytochrome P450 2C8	Homo sapiens (human)
long-chain fatty acid biosynthetic process	Cytochrome P450 2C8	Homo sapiens (human)
icosanoid biosynthetic process	Cytochrome P450 2C8	Homo sapiens (human)
oxidative demethylation	Cytochrome P450 2C8	Homo sapiens (human)
omega-hydroxylase P450 pathway	Cytochrome P450 2C8	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
cholesterol metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
estrogen metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
coumarin metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
alkaloid metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
alkaloid catabolic process	Cytochrome P450 2D6	Homo sapiens (human)
monoterpenoid metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
isoquinoline alkaloid metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 2D6	Homo sapiens (human)
retinol metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
long-chain fatty acid biosynthetic process	Cytochrome P450 2D6	Homo sapiens (human)
negative regulation of binding	Cytochrome P450 2D6	Homo sapiens (human)
oxidative demethylation	Cytochrome P450 2D6	Homo sapiens (human)
negative regulation of cellular organofluorine metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
arachidonic acid metabolic process	Cytochrome P450 2D6	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
cholesterol metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
estrogen metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
monoterpenoid metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 2C9	Homo sapiens (human)
urea metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
monocarboxylic acid metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 2C9	Homo sapiens (human)
long-chain fatty acid biosynthetic process	Cytochrome P450 2C9	Homo sapiens (human)
amide metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
icosanoid biosynthetic process	Cytochrome P450 2C9	Homo sapiens (human)
oxidative demethylation	Cytochrome P450 2C9	Homo sapiens (human)
omega-hydroxylase P450 pathway	Cytochrome P450 2C9	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2B6	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 2B6	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 2B6	Homo sapiens (human)
cellular ketone metabolic process	Cytochrome P450 2B6	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 2B6	Homo sapiens (human)
long-chain fatty acid metabolic process	Cytochrome P450 2C19	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2C19	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 2C19	Homo sapiens (human)
monoterpenoid metabolic process	Cytochrome P450 2C19	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 2C19	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 2C19	Homo sapiens (human)
omega-hydroxylase P450 pathway	Cytochrome P450 2C19	Homo sapiens (human)
regulation of heart rate by cardiac conduction	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of heart rate by hormone	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of membrane potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
positive regulation of DNA-templated transcription	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion homeostasis	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
cardiac muscle contraction	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of membrane repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of ventricular cardiac muscle cell membrane repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
cellular response to xenobiotic stimulus	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
ventricular cardiac muscle cell action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane depolarization during action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization during action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization during cardiac muscle cell action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of heart rate by cardiac conduction	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion export across plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization during ventricular cardiac muscle cell action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
negative regulation of potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
positive regulation of potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
negative regulation of potassium ion export across plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion import across plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
proteolysis	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
membrane protein proteolysis	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
mitochondrial protein catabolic process	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
proteolysis involved in protein catabolic process	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
protein quality control for misfolded or incompletely synthesized proteins	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
inositol phosphate metabolic process	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
phosphatidylinositol phosphate biosynthetic process	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
negative regulation of cold-induced thermogenesis	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol phosphate biosynthetic process	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
cytokine activity	Interferon beta	Homo sapiens (human)
cytokine receptor binding	Interferon beta	Homo sapiens (human)
type I interferon receptor binding	Interferon beta	Homo sapiens (human)
protein binding	Interferon beta	Homo sapiens (human)
chloramphenicol O-acetyltransferase activity	Interferon beta	Homo sapiens (human)
TAP binding	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
signaling receptor binding	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
protein binding	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
peptide antigen binding	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
TAP binding	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
protein-folding chaperone binding	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 1A2	Homo sapiens (human)
iron ion binding	Cytochrome P450 1A2	Homo sapiens (human)
protein binding	Cytochrome P450 1A2	Homo sapiens (human)
electron transfer activity	Cytochrome P450 1A2	Homo sapiens (human)
oxidoreductase activity	Cytochrome P450 1A2	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 1A2	Homo sapiens (human)
enzyme binding	Cytochrome P450 1A2	Homo sapiens (human)
heme binding	Cytochrome P450 1A2	Homo sapiens (human)
demethylase activity	Cytochrome P450 1A2	Homo sapiens (human)
caffeine oxidase activity	Cytochrome P450 1A2	Homo sapiens (human)
aromatase activity	Cytochrome P450 1A2	Homo sapiens (human)
estrogen 16-alpha-hydroxylase activity	Cytochrome P450 1A2	Homo sapiens (human)
estrogen 2-hydroxylase activity	Cytochrome P450 1A2	Homo sapiens (human)
hydroperoxy icosatetraenoate dehydratase activity	Cytochrome P450 1A2	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 3A4	Homo sapiens (human)
steroid binding	Cytochrome P450 3A4	Homo sapiens (human)
iron ion binding	Cytochrome P450 3A4	Homo sapiens (human)
protein binding	Cytochrome P450 3A4	Homo sapiens (human)
steroid hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
retinoic acid 4-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
oxidoreductase activity	Cytochrome P450 3A4	Homo sapiens (human)
oxygen binding	Cytochrome P450 3A4	Homo sapiens (human)
enzyme binding	Cytochrome P450 3A4	Homo sapiens (human)
heme binding	Cytochrome P450 3A4	Homo sapiens (human)
vitamin D3 25-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
caffeine oxidase activity	Cytochrome P450 3A4	Homo sapiens (human)
quinine 3-monooxygenase activity	Cytochrome P450 3A4	Homo sapiens (human)
testosterone 6-beta-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
anandamide 8,9 epoxidase activity	Cytochrome P450 3A4	Homo sapiens (human)
anandamide 11,12 epoxidase activity	Cytochrome P450 3A4	Homo sapiens (human)
anandamide 14,15 epoxidase activity	Cytochrome P450 3A4	Homo sapiens (human)
aromatase activity	Cytochrome P450 3A4	Homo sapiens (human)
vitamin D 24-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
estrogen 16-alpha-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
estrogen 2-hydroxylase activity	Cytochrome P450 3A4	Homo sapiens (human)
1,8-cineole 2-exo-monooxygenase activity	Cytochrome P450 3A4	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2C8	Homo sapiens (human)
iron ion binding	Cytochrome P450 2C8	Homo sapiens (human)
protein binding	Cytochrome P450 2C8	Homo sapiens (human)
arachidonic acid epoxygenase activity	Cytochrome P450 2C8	Homo sapiens (human)
retinoic acid 4-hydroxylase activity	Cytochrome P450 2C8	Homo sapiens (human)
caffeine oxidase activity	Cytochrome P450 2C8	Homo sapiens (human)
aromatase activity	Cytochrome P450 2C8	Homo sapiens (human)
estrogen 16-alpha-hydroxylase activity	Cytochrome P450 2C8	Homo sapiens (human)
heme binding	Cytochrome P450 2C8	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2C8	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2D6	Homo sapiens (human)
iron ion binding	Cytochrome P450 2D6	Homo sapiens (human)
oxidoreductase activity	Cytochrome P450 2D6	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2D6	Homo sapiens (human)
heme binding	Cytochrome P450 2D6	Homo sapiens (human)
anandamide 8,9 epoxidase activity	Cytochrome P450 2D6	Homo sapiens (human)
anandamide 11,12 epoxidase activity	Cytochrome P450 2D6	Homo sapiens (human)
anandamide 14,15 epoxidase activity	Cytochrome P450 2D6	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
iron ion binding	Cytochrome P450 2C9	Homo sapiens (human)
arachidonic acid epoxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
steroid hydroxylase activity	Cytochrome P450 2C9	Homo sapiens (human)
arachidonic acid 14,15-epoxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
arachidonic acid 11,12-epoxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
oxidoreductase activity	Cytochrome P450 2C9	Homo sapiens (human)
(S)-limonene 6-monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
(S)-limonene 7-monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
caffeine oxidase activity	Cytochrome P450 2C9	Homo sapiens (human)
(R)-limonene 6-monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
aromatase activity	Cytochrome P450 2C9	Homo sapiens (human)
heme binding	Cytochrome P450 2C9	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2C9	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2B6	Homo sapiens (human)
iron ion binding	Cytochrome P450 2B6	Homo sapiens (human)
testosterone 16-alpha-hydroxylase activity	Cytochrome P450 2B6	Homo sapiens (human)
heme binding	Cytochrome P450 2B6	Homo sapiens (human)
testosterone 16-beta-hydroxylase activity	Cytochrome P450 2B6	Homo sapiens (human)
anandamide 8,9 epoxidase activity	Cytochrome P450 2B6	Homo sapiens (human)
anandamide 11,12 epoxidase activity	Cytochrome P450 2B6	Homo sapiens (human)
anandamide 14,15 epoxidase activity	Cytochrome P450 2B6	Homo sapiens (human)
estrogen 2-hydroxylase activity	Cytochrome P450 2B6	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2B6	Homo sapiens (human)
arachidonic acid epoxygenase activity	Cytochrome P450 2B6	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2C19	Homo sapiens (human)
iron ion binding	Cytochrome P450 2C19	Homo sapiens (human)
steroid hydroxylase activity	Cytochrome P450 2C19	Homo sapiens (human)
oxidoreductase activity	Cytochrome P450 2C19	Homo sapiens (human)
(S)-limonene 6-monooxygenase activity	Cytochrome P450 2C19	Homo sapiens (human)
(S)-limonene 7-monooxygenase activity	Cytochrome P450 2C19	Homo sapiens (human)
oxygen binding	Cytochrome P450 2C19	Homo sapiens (human)
enzyme binding	Cytochrome P450 2C19	Homo sapiens (human)
heme binding	Cytochrome P450 2C19	Homo sapiens (human)
(R)-limonene 6-monooxygenase activity	Cytochrome P450 2C19	Homo sapiens (human)
aromatase activity	Cytochrome P450 2C19	Homo sapiens (human)
long-chain fatty acid omega-1 hydroxylase activity	Cytochrome P450 2C19	Homo sapiens (human)
arachidonic acid epoxygenase activity	Cytochrome P450 2C19	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2C19	Homo sapiens (human)
transcription cis-regulatory region binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
inward rectifier potassium channel activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
delayed rectifier potassium channel activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
protein binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
ubiquitin protein ligase binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
identical protein binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
protein homodimerization activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
C3HC4-type RING finger domain binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel activity involved in cardiac muscle cell action potential repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
scaffold protein binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel activity involved in ventricular cardiac muscle cell action potential repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
endopeptidase activity	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
ATP-dependent peptidase activity	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
serine-type endopeptidase activity	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
protein binding	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
peptidase activity	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
identical protein binding	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
ATPase binding	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
inositol-1,3,4,5,6-pentakisphosphate kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol hexakisphosphate kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol heptakisphosphate kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol hexakisphosphate 5-kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
protein binding	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
ATP binding	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol hexakisphosphate 1-kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol hexakisphosphate 3-kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol 5-diphosphate pentakisphosphate 5-kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
inositol diphosphate tetrakisphosphate kinase activity	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
extracellular space	Interferon beta	Homo sapiens (human)
extracellular region	Interferon beta	Homo sapiens (human)
Golgi membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
endoplasmic reticulum	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
Golgi apparatus	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
plasma membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
cell surface	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
ER to Golgi transport vesicle membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
secretory granule membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
phagocytic vesicle membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
early endosome membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
recycling endosome membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
extracellular exosome	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
lumenal side of endoplasmic reticulum membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
MHC class I protein complex	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
extracellular space	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
external side of plasma membrane	HLA class I histocompatibility antigen, B alpha chain	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 1A2	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 1A2	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 1A2	Homo sapiens (human)
cytoplasm	Cytochrome P450 3A4	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 3A4	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 3A4	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2C8	Homo sapiens (human)
plasma membrane	Cytochrome P450 2C8	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C8	Homo sapiens (human)
cytoplasm	Cytochrome P450 2C8	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C8	Homo sapiens (human)
mitochondrion	Cytochrome P450 2D6	Homo sapiens (human)
endoplasmic reticulum	Cytochrome P450 2D6	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2D6	Homo sapiens (human)
cytoplasm	Cytochrome P450 2D6	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2D6	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2C9	Homo sapiens (human)
plasma membrane	Cytochrome P450 2C9	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C9	Homo sapiens (human)
cytoplasm	Cytochrome P450 2C9	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C9	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2B6	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2B6	Homo sapiens (human)
cytoplasm	Cytochrome P450 2B6	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2C19	Homo sapiens (human)
plasma membrane	Cytochrome P450 2C19	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C19	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C19	Homo sapiens (human)
cytoplasm	Cytochrome P450 2C19	Homo sapiens (human)
plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
cell surface	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
perinuclear region of cytoplasm	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel complex	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
inward rectifier potassium channel complex	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
mitochondrion	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
mitochondrial matrix	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
endopeptidase Clp complex	ATP-dependent Clp protease proteolytic subunit, mitochondrial	Homo sapiens (human)
fibrillar center	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
nucleoplasm	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
cytosol	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
nucleus	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
cytoplasm	Inositol hexakisphosphate kinase 1	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (94)

Assay ID	Title	Year	Journal	Article
AID1537492	Reduction in phosphorylated Fox3a level in human PC3 cells after 24 hrs by Western blot analysis	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911193	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1911187	Stability in human liver microsomes assessed as intrinsic clearance at 1.5 uM measured upto 90 mins in presence of NADPH by LC/MS analysis
AID1911124	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1537481	Growth inhibition of human NCI-H3122 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911139	Binding affinity to human CLpP assessed as dissociation constant by ITC method
AID1911169	Induction of apoptosis in human HCT-116 cells assessed as late apoptotic cells at 5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 1.57%)
AID1911136	Antiproliferative activity against rat H9c2 cells incubated for 48 hrs by CCK-8 assay
AID1911133	Antiproliferative activity against human U-251 cells incubated for 48 hrs by CCK-8 assay
AID1537486	Growth inhibition of human MOLM14 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911149	Induction of mitochondrial stress in human HCT-116 cells assessed as accumulation ATF4 level after 24 hrs
AID1537475	Growth inhibition of human MDA-MB-468 cells assessed as upregulation of TRAIL expression after 3 days by ELISA	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1884292	Induction of apoptosis in human HCT-116 cells assessed as viable cells at 0.5 uM incubated for 24 hrs by AnnexinV-FITC/PI staining based flow cytometry (Rvb = 93.64%)	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1884295	Induction of apoptosis in human HCT-116 cells assessed as dead cells at 0.5 uM incubated for 24 hrs by AnnexinV-FITC/PI staining based flow cytometry (Rvb = 4.62 %)	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1537489	Cell cycle arrest in human PC3 cells assessed as accumulation at sub-G1 phase after 3 days by propidium iodide staining based flow cytometry	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911190	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1884269	Antiproliferative activity against human MV4-11 cells assessed as inhibition of cell growth incubated for 72 hrs by luminescence based analysis	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1911160	Induction of apoptosis in human HCT-116 cells assessed as early apoptotic cells at 1.25 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 0.71 %)
AID1911138	Binding affinity to CLpP in human HCT-116 cells assessed as protein stabilization at 10 uM incubated for 30 mins followed by heating at 46 to 74 degree celcius for 3 mins CETSA based Western blot analysis
AID1911168	Induction of apoptosis in human HCT-116 cells assessed as early apoptotic cells at 5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 0.71%)
AID1537480	Growth inhibition of human MDA-MB-468 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911185	Stability in human liver microsomes assessed as half life at 1.5 uM measured upto 90 mins in presence of NADPH by LC/MS analysis
AID1911146	Binding affinity to human CLpP Y138F/Q107A double mutant assessed as change in entropy by ITC method
AID1911152	Antiproliferative against human HCT-116 cells assessed as inhibition of tumor cell growth at 1.25 to 5 uM after 14 days by crystal violet staining based method
AID1911183	1-octanol/water partition coefficient, log P of the compound agitated for 4 hrs measured by shake flask assay based HPLC analysis
AID1911165	Induction of apoptosis in human HCT-116 cells assessed as late apoptotic cells at 2.5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 1.57%)
AID1911135	Antiproliferative activity against human SW480 cells incubated for 48 hrs by CCK-8 assay
AID1911188	Stability in rat liver microsomes assessed as intrinsic clearance at 1.5 uM measured upto 90 mins in presence of NADPH by LC/MS analysis
AID1537477	Growth inhibition of human COLO205 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911229	Induction of ROS generation in human HCT-116 cells at 2.5 uM measured after 24 hrs by DHE staining based fluorescence assay (Rvb = 99.78 %)
AID1911162	Induction of apoptosis in human HCT-116 cells assessed as necrotic cells at 1.25 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 0.05 %)
AID1911125	Antiproliferative activity against human HEK293 cells incubated for 48 hrs by CCK-8 assay
AID1911167	Induction of apoptosis in human HCT-116 cells assessed as viable cells at 5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 97.66%)
AID1911131	Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
AID1911128	Antiproliferative activity against human HT-29 cells incubated for 48 hrs by CCK-8 assay
AID1911134	Antiproliferative activity against human HCT-15 cells incubated for 48 hrs by CCK-8 assay
AID1537491	Inhibition of ERK phosphorylation in human PC3 cells after 24 hrs by Western blot analysis	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1537484	Growth inhibition of human MV4-11 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911145	Binding affinity to human CLpP Y138F/Q107A double mutant assessed as change in enthalpy by ITC method
AID1911140	Binding affinity to human CLpP assessed as change in entropy by ITC method
AID1911166	Induction of apoptosis in human HCT-116 cells assessed as necrotic cells at 2.5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 0.05%)
AID1911154	Inhibition of colony formation in human HCT-116 cells at 1.25 to 5 uM after 14 days by crystal violet staining based method
AID1537476	Growth inhibition of human MDA-MB-231 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1537493	Upregulation of ATF4 protein expression level in human PC3 cells after 24 hrs by Western blot analysis	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911228	Induction of ROS generation in human HCT-116 cells at 1.25 uM measured after 24 hrs by DHE staining based fluorescence assay (Rvb = 99.78 %)
AID1911161	Induction of apoptosis in human HCT-116 cells assessed as late apoptotic cells at 1.25 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 1.57 %)
AID1911150	Induction of mitochondrial stress in human HCT-116 cells assessed as decrease in SDHB level after 24 hrs
AID1911192	Inhibition of CYP3A4 in human liver microsomes using midazolam and testosterone as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1884270	Antiproliferative activity against human HepG2 cells assessed as inhibition of cell growth incubated for 72 hrs by luminescence based analysis	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1537485	Growth inhibition of human MOLM13 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911164	Induction of apoptosis in human HCT-116 cells assessed as early apoptotic cells at 2.5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 0.71%)
AID1911143	Binding affinity to human CLpP Y138F/Q107A double mutant assessed as dissociation constant by ITC method
AID1911155	Antimigratory activity against human HCT-116 cells after 14 days by crystal violet staining based method
AID1911186	Stability in rat liver microsomes assessed as half life at 1.5 uM measured upto 90 mins in presence of NADPH by LC/MS analysis
AID1911159	Induction of apoptosis in human HCT-116 cells assessed as viable cells at 1.25 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 97.66 %)
AID1911127	Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by CCK-8 assay
AID1537488	Cell cycle arrest in human MDA-MB-468 cells assessed as accumulation at sub-G1 phase after 3 days by propidium iodide staining based flow cytometry	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911191	Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1884271	Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth incubated for 72 hrs by luminescence based analysis	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1911163	Induction of apoptosis in human HCT-116 cells assessed as viable cells at 2.5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 97.66%)
AID1911230	Induction of ROS generation in human HCT-116 cells at 5 uM measured after 24 hrs by DHE staining based fluorescence assay (Rvb = 99.78 %)
AID1537482	Growth inhibition of human THP1 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911195	Inhibition of hERG expressed in HEK293 cells by automated patch clamp assay
AID1911122	Antiproliferative activity against human MDA-MB-231 cells incubated for 48 hrs by CCK-8 assay
AID1911132	Binding affinity to human CLpP (57 to 277 amino acids) expressed in Escherichia coli assessed as change in melting temperature at 100 uM incubated for 30 mins by DSF assay
AID1537490	Inhibition of AKT phosphorylation in human PC3 cells after 24 hrs by Western blot analysis	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911141	Binding affinity to human CLpP assessed as change in enthalpy by ITC method
AID1537487	Growth inhibition of human PC3 cells assessed as upregulation of TRAIL expression after 3 days by ELISA	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911194	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1911189	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
AID1911184	Aqueous solubility of the compound agitated for 24 hrs by HPLC analysis
AID1911144	Ratio of Kd for human CLpP to Kd for human CLpP Y138F/Q107A double mutant assessed as dissociation constant
AID1911123	Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK-8 assay
AID1537479	Growth inhibition of human PC3 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1884293	Induction of apoptosis in human HCT-116 cells assessed as early apoptotic cells at 0.5 uM incubated for 24 hrs by AnnexinV-FITC/PI staining based flow cytometry (Rvb = 0.93 %)	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1884294	Induction of apoptosis in human HCT-116 cells assessed as late apoptotic cells at 0.5 uM incubated for 24 hrs by AnnexinV-FITC/PI staining based flow cytometry (Rvb = 0.82 %)	2022	European journal of medicinal chemistry, Aug-05, Volume: 238	Design and synthesis of highly TRAIL expression HDAC inhibitors based on ONC201 to promote apoptosis of colorectal cancer.
AID1537483	Growth inhibition of human RS4:11 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911170	Induction of apoptosis in human HCT-116 cells assessed as necrotic cells at 5 uM incubated for 48 hrs by Annexin V/FITC staining based flow cytometric method (Rvb = 0.05%)
AID1911130	Antiproliferative activity against human DLD-1 cells incubated for 48 hrs by CCK-8 assay
AID1537478	Growth inhibition of human KYSE-140 cells after 3 days by WST8 assay	2019	ACS medicinal chemistry letters, Feb-14, Volume: 10, Issue:2	Development of Novel Anticancer Agents with a Scaffold of Tetrahydropyrido[4,3-
AID1911129	Antiproliferative activity against human SW-620 cells incubated for 48 hrs by CCK-8 assay
AID1911126	Antiproliferative activity against human Raji cells incubated for 48 hrs by CCK-8 assay
AID1911227	Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli assessed as induction of casein degradation using FITC-labelled casein as substrate
AID1508591	NCATS Rat Liver Microsome Stability Profiling	2020	Scientific reports, 11-26, Volume: 10, Issue:1	Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.
AID1296008	Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening	2020	SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1	Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
AID1645848	NCATS Kinetic Aqueous Solubility Profiling	2019	Bioorganic & medicinal chemistry, 07-15, Volume: 27, Issue:14	Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.
AID1508612	NCATS Parallel Artificial Membrane Permeability Assay (PAMPA) Profiling	2017	Bioorganic & medicinal chemistry, 02-01, Volume: 25, Issue:3	Highly predictive and interpretable models for PAMPA permeability.
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	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
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	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1346986	P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
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	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
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	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1794808	Fluorescence-based screening to identify small molecule inhibitors of Plasmodium falciparum apicoplast DNA polymerase (Pf-apPOL).	2014	Journal of biomolecular screening, Jul, Volume: 19, Issue:6	A High-Throughput Assay to Identify Inhibitors of the Apicoplast DNA Polymerase from Plasmodium falciparum.
AID1794808	Fluorescence-based screening to identify small molecule inhibitors of Plasmodium falciparum apicoplast DNA polymerase (Pf-apPOL).
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

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	47 (58.02)	24.3611
2020's	34 (41.98)	2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Publication Type	This drug (%)	All Drugs (%)
Trials	4 (4.94%)	5.53%
Reviews	2 (2.47%)	6.00%
Case Studies	1 (1.23%)	4.05%
Observational	0 (0.00%)	0.25%
Other	74 (91.36%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Relationship Strength	Studies	Classes	Roles
adenine [no description available]	2.21	1	6-aminopurines; purine nucleobase	Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
glycine [no description available]	2.17	1	alpha-amino acid; amino acid zwitterion; proteinogenic amino acid; serine family amino acid	EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor; fundamental metabolite; hepatoprotective agent; micronutrient; neurotransmitter; NMDA receptor agonist; nutraceutical
phosphorylcholine Phosphorylcholine: Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction.. phosphocholine : The phosphate of choline; and the parent compound of the phosphocholine family.	2.15	1	phosphocholines	allergen; epitope; hapten; human metabolite; mouse metabolite
b 844-39 [no description available]	2.15	1	diarylmethane
pk 11195 PK-11195 : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine	2.89	3	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent
jtv519 [no description available]	2.89	3
alprazolam Alprazolam: A triazolobenzodiazepine compound with antianxiety and sedative-hypnotic actions, that is efficacious in the treatment of PANIC DISORDERS, with or without AGORAPHOBIA, and in generalized ANXIETY DISORDERS. (From AMA Drug Evaluations Annual, 1994, p238). alprazolam : A member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug.	2.89	3	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
dan 2163 [no description available]	2.89	3	aromatic amide; aromatic amine; benzamides; pyrrolidines; sulfone	environmental contaminant; second generation antipsychotic; xenobiotic
amlexanox amlexanox: SRA-A antagonist;structure given in first source. amlexanox : A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position.	2.89	3	monocarboxylic acid; pyridochromene	anti-allergic agent; anti-ulcer drug; non-steroidal anti-inflammatory drug
astemizole Astemizole: Antihistamine drug now withdrawn from the market in many countries because of rare but potentially fatal side effects.. astemizole : A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position.	2.89	3	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
benzbromarone Benzbromarone: Uricosuric that acts by increasing uric acid clearance. It is used in the treatment of gout.. benzbromarone : 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication.	2.89	3	1-benzofurans; aromatic ketone	uricosuric drug
bisindolylmaleimide i bisindolylmaleimide I: a bis(indolyl)maleimide	2.89	3
bufexamac Bufexamac: A benzeneacetamide with anti-inflammatory, analgesic, and antipyretic action. It is administered topically, orally, or rectally.. bufexamac : A hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties.	2.89	3	aromatic ether; hydroxamic acid	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
cadralazine cadralazine: structure given in first source	2.89	3	organic molecular entity
carvedilol [no description available]	2.63	2	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
cetirizine Cetirizine: A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects.. cetirizine : A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively.	2.63	2	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic
chlorcyclizine chlorcyclizine: was heading 1964-94 (Prov 1964-73); CHLOROCYCLIZINE & HISTACHLORAZINE were see CHLORCYCLIZINE 1977-94; use PIPERAZINES to search CHLORCYCLIZINE 1966-94; histamine H1-blocker used both orally and topically in allergies and also for the prevention of motion sickness	2.89	3	diarylmethane
ci 994 tacedinaline: oral cytostatic drug with impressive differential activity against leukemic cells & normal stem-cells. tacedinaline : A benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers.	2.89	3	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
cyclosporine cyclosporin A : A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle.	2.59	2
fenbendazole Fenbendazole: Antinematodal benzimidazole used in veterinary medicine.. fenbendazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections.	2.89	3	aryl sulfide; benzimidazoles; carbamate ester	antinematodal drug
berotek Fenoterol: A synthetic adrenergic beta-2 agonist that is used as a bronchodilator and tocolytic.. fenoterol : A member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction.	2.15	1	resorcinols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent
fluorouracil Fluorouracil: A pyrimidine analog that is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the THYMIDYLATE SYNTHETASE conversion of deoxyuridylic acid to thymidylic acid.. 5-fluorouracil : A nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth.	2.17	1	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic
go 6976 [no description available]	2.89	3	indolocarbazole; organic heterohexacyclic compound	EC 2.7.11.13 (protein kinase C) inhibitor
haloperidol Haloperidol: A phenyl-piperidinyl-butyrophenone that is used primarily to treat SCHIZOPHRENIA and other PSYCHOSES. It is also used in schizoaffective disorder, DELUSIONAL DISORDERS, ballism, and TOURETTE SYNDROME (a drug of choice) and occasionally as adjunctive therapy in INTELLECTUAL DISABILITY and the chorea of HUNTINGTON DISEASE. It is a potent antiemetic and is used in the treatment of intractable HICCUPS. (From AMA Drug Evaluations Annual, 1994, p279). haloperidol : A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety.	2.89	3	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
homochlorocyclizine homochlorocyclizine: RN given refers to parent cpd	2.89	3	diarylmethane
hydroxyzine Hydroxyzine: A histamine H1 receptor antagonist that is effective in the treatment of chronic urticaria, dermatitis, and histamine-mediated pruritus. Unlike its major metabolite CETIRIZINE, it does cause drowsiness. It is also effective as an antiemetic, for relief of anxiety and tension, and as a sedative.. hydroxyzine : A N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively.	2.89	3	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist
ifenprodil ifenprodil: NMDA receptor antagonist	2.89	3	piperidines
1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone ZM39923: structure in first source	2.89	3	naphthalenes
ketamine Ketamine: A cyclohexanone derivative used for induction of anesthesia. Its mechanism of action is not well understood, but ketamine can block NMDA receptors (RECEPTORS, N-METHYL-D-ASPARTATE) and may interact with sigma receptors.. ketamine : A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group.	2.89	3	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic
ketoprofen Ketoprofen: An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It is used in the treatment of rheumatoid arthritis and osteoarthritis.. ketoprofen : An oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2.	2.89	3	benzophenones; oxo monocarboxylic acid	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic
mebendazole Mebendazole: A benzimidazole that acts by interfering with CARBOHYDRATE METABOLISM and inhibiting polymerization of MICROTUBULES.. mebendazole : A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5.	2.89	3	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
mephenesin Mephenesin: A centrally acting muscle relaxant with a short duration of action.. 1-(2-methylphenyl)glycerol : A glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage.	2.89	3	aromatic ether; glycerol ether
niclosamide Niclosamide: An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48). niclosamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections.	2.89	3	benzamides; C-nitro compound; monochlorobenzenes; salicylanilides; secondary carboxamide	anthelminthic drug; anticoronaviral agent; antiparasitic agent; apoptosis inducer; molluscicide; piscicide; STAT3 inhibitor
oxibendazole oxibendazole: structure	2.89	3	benzimidazoles; carbamate ester
4-(2'-methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine 4-(2'-methoxyphenyl)-1-(2'-(N-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine: a 5-HT(1A) ligand; structure in first source	2.89	3
perphenazine Perphenazine: An antipsychotic phenothiazine derivative with actions and uses similar to those of CHLORPROMAZINE.. perphenazine : A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10.	2.89	3	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
pimobendan pimobendan: produces arterial & venous dilatation in dogs; structure given in first source	2.89	3	benzimidazoles; pyridazinone	cardiotonic drug; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
ag 1879 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine: Fyn kinase inhibitor	2.89	3	aromatic amine; monochlorobenzenes; pyrazolopyrimidine	beta-adrenergic antagonist; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one [no description available]	2.59	2	indoles
ro 31-8220 Ro 31-8220: a protein kinase C inhibitor	2.89	3	imidothiocarbamic ester; indoles; maleimides	EC 2.7.11.13 (protein kinase C) inhibitor
ropinirole [no description available]	2.89	3	indolones; tertiary amine	antidyskinesia agent; antiparkinson drug; central nervous system drug; dopamine agonist
vorinostat Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME.. vorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL).	8.13	4	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine [no description available]	2.59	2	stilbenoid
trifluperidol Trifluperidol: A butyrophenone with general properties similar to those of HALOPERIDOL. It is used in the treatment of PSYCHOSES including MANIA and SCHIZOPHRENIA. (From Martindale, The Extra Pharmacopoeia, 30th ed, p621)	2.15	1	aromatic ketone
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole 3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole: antineoplastic; activates platelet guanylate cyclase; a radiosensitizing agent and guanylate cyclase activator; structure in first source. lificiguat : A member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation.	2.89	3	aromatic primary alcohol; furans; indazoles	antineoplastic agent; apoptosis inducer; platelet aggregation inhibitor; soluble guanylate cyclase activator; vasodilator agent
zotepine zotepine: structure	2.89	3	dibenzothiepine; tertiary amino compound	alpha-adrenergic drug; second generation antipsychotic; serotonergic drug
prednisone Prednisone: A synthetic anti-inflammatory glucocorticoid derived from CORTISONE. It is biologically inert and converted to PREDNISOLONE in the liver.. prednisone : A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid.	2.21	1	11-oxo 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; immunosuppressive agent; prodrug
colchicine (S)-colchicine : A colchicine that has (S)-configuration. It is a secondary metabolite, has anti-inflammatory properties and is used to treat gout, crystal-induced joint inflammation, familial Mediterranean fever, and many other conditions.	2.89	3	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen
benziodarone benziodarone: minor descriptor (75-89); on-line & INDEX MEDICUS search BENZOFURANS (68-89) & IODOBENZOATES (74)	2.89	3	aromatic ketone
cytarabine [no description available]	2.11	1	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent
cyclizine Cyclizine: A histamine H1 antagonist given by mouth or parenterally for the control of postoperative and drug-induced vomiting and in motion sickness. (From Martindale, The Extra Pharmacopoeia, 30th ed, p935). cyclizine : An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group.	2.21	1	N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist; local anaesthetic
quinoxalines quinoxaline : A naphthyridine in which the nitrogens are at positions 1 and 4.	2.15	1	mancude organic heterobicyclic parent; naphthyridine; ortho-fused heteroarene
trehalose alpha,alpha-trehalose : A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon.	2.89	3	trehalose	Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
triclocarban triclocarban: bacteriostat; antiseptic in soaps & other cleansing solns; germicide; structure. triclocarban : A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively.	2.89	3	dichlorobenzene; monochlorobenzenes; phenylureas	antimicrobial agent; antiseptic drug; disinfectant; environmental contaminant; xenobiotic
pyrroles 1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen.	2.15	1	pyrrole; secondary amine
thiophenes Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring.	2.15	1	mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound	non-polar solvent
4-tert-octylphenol 4-tert-octylphenol: structure given in first source	2.89	3	alkylbenzene
thiazoles [no description available]	2.31	1	1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene
ethamivan ethamivan: minor descriptor (65-72); major descriptor (73-86); on-line search BENZAMIDES (66-86); INDEX MEDICUS search BENZAMIDES (65-72); ETHAMIVAN (73-86). etamivan : Phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse.	2.89	3	methoxybenzenes; phenols
azacitidine Azacitidine: A pyrimidine analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent.. 5-azacytidine : An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia.	2.17	1	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent
methysergide Methysergide: An ergot derivative that is a congener of LYSERGIC ACID DIETHYLAMIDE. It antagonizes the effects of serotonin in blood vessels and gastrointestinal smooth muscle, but has few of the properties of other ergot alkaloids. Methysergide is used prophylactically in migraine and other vascular headaches and to antagonize serotonin in the carcinoid syndrome.. methysergide : A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches.	2.89	3	ergoline alkaloid
emetine Emetine: The principal alkaloid of ipecac, from the ground roots of Uragoga (or Cephaelis) ipecacuanha or U. acuminata, of the Rubiaceae. It is used as an amebicide in many different preparations and may cause serious cardiac, hepatic, or renal damage and violent diarrhea and vomiting. Emetine inhibits protein synthesis in EUKARYOTIC CELLS but not PROKARYOTIC CELLS.. emetine : A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties.	2.89	3	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
podophyllotoxin Podophyllum: A genus of poisonous American herbs, family BERBERIDACEAE. The roots yield PODOPHYLLOTOXIN and other pharmacologically important agents. The plant was formerly used as a cholagogue and cathartic. It is different from the European mandrake, MANDRAGORA.	2.89	3	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator
etonitazene etonitazene: was heading 1979-94 (see under BENZIMIDAZOLES 1979-90); ETONITAZIN was see ETONITAZENE 1979-94; use BENZIMIDAZOLES to search ETONITAZENE 1979-94; narcotic analgesic similar to morphine in action; used mainly to study narcotic habituation, tolerance, and withdrawal in laboratory animals	2.89	3
clothiapine clothiapine: was heading 1975-94 (was see under DIBENZOTHIAZEPINES 1975-90); CLOTIAPINE was see CLOTHIAPINE 1978-94; use DIBENZOTHIAZEPINES to search CLOTHIAPINE 1975-94; antipsychotic similar to clozapine	2.89	3	dibenzothiazepine
benperidol Benperidol: A butyrophenone with general properties similar to those of HALOPERIDOL. It has been used in the treatment of aberrant sexual behavior. (From Martindale, The Extra Pharmacopoeia, 30th ed, p567)	2.89	3	aromatic ketone
7-hydroxychlorpromazine 7-hydroxychlorpromazine: RN given refers to parent cpd	2.89	3	phenothiazines
camptothecin NSC 100880: carboxylate (opened lactone) form of camptothecin; RN refers to (S)-isomer; structure given in first source	2.89	3	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite
thenalidine thenalidine: antihistaminic, antipruritic; RN in Chemline for thenalidine calcium: 67250-62-8; structure	2.89	3	dialkylarylamine; tertiary amino compound
bromocriptine Bromocriptine: A semisynthetic ergotamine alkaloid that is a dopamine D2 agonist. It suppresses prolactin secretion.	2.89	3	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
glutamic acid Glutamic Acid: A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.. glutamic acid : An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2.	2.31	1	glutamic acid; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	Escherichia coli metabolite; ferroptosis inducer; micronutrient; mouse metabolite; neurotransmitter; nutraceutical
dexchlorpheniramine dexchlorpheniramine: RN given refers to parent cpd(S)-isomer	2.89	3	chlorphenamine
dv 1006 [no description available]	2.89	3
climbazole 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one : A ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3.	2.89	3	aromatic ether; hemiaminal ether; imidazoles; ketone; monochlorobenzenes
triadimenol triadimenol : A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts.	2.89	3	aromatic ether; conazole fungicide; hemiaminal ether; monochlorobenzenes; secondary alcohol; triazole fungicide	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; xenobiotic metabolite
amonafide xanafide: salt formulation of amonafide; DNA-intercalating agent and topoisomerase II inhibitor	2.89	3	isoquinolines
flupirtine flupirtine: RN given refers to parent cpd without isomeric designation	2.89	3	aminopyridine
chaetochromin chaetochromin: from Chaetomium spp.; RN given refers to chaetochromin A	2.89	3
enoximone Enoximone: A selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity that does not cause changes in myocardial oxygen consumption. It is used in patients with CONGESTIVE HEART FAILURE.	2.89	3	aromatic ketone
aripiprazole Aripiprazole: A piperazine and quinolone derivative that is used primarily as an antipsychotic agent. It is a partial agonist of SEROTONIN RECEPTOR, 5-HT1A and DOPAMINE D2 RECEPTORS, where it also functions as a post-synaptic antagonist, and an antagonist of SEROTONIN RECEPTOR, 5-HT2A. It is used for the treatment of SCHIZOPHRENIA and BIPOLAR DISORDER, and as an adjunct therapy for the treatment of depression.. aripiprazole : An N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders.	2.89	3	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist
thiazolyl blue thiazolyl blue: RN & II refers to bromide. 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide : The bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium.	2.31	1	organic bromide salt	colorimetric reagent; dye
aloxistatin aloxistatin: a membrane-permeable cysteine protease inhibitor. aloxistatin : An L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide.	2.21	1	epoxide; ethyl ester; L-leucine derivative; monocarboxylic acid amide	anticoronaviral agent; cathepsin B inhibitor
indocate [no description available]	2.89	3
N(4)-acetylsulfathiazole N(4)-acetylsulfathiazole : A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole.	2.89	3	1,3-thiazoles; acetamides; sulfonamide	marine xenobiotic metabolite
cyclizine hydrochloride [no description available]	2.59	2
2,3-trimethylene-4-quinazolone 2,3-trimethylene-4-quinazolone: structure in first source	2.89	3	quinazolines
1,3-dimethyluric acid 1,3-dimethyluric acid : An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3.	2.89	3	oxopurine	metabolite
danofloxacin [no description available]	2.89	3	quinolines
nitrefazole [no description available]	2.89	3	imidazoles
methotrimeprazine Methotrimeprazine: A phenothiazine with pharmacological activity similar to that of both CHLORPROMAZINE and PROMETHAZINE. It has the histamine-antagonist properties of the antihistamines together with CENTRAL NERVOUS SYSTEM effects resembling those of chlorpromazine. (From Martindale, The Extra Pharmacopoeia, 30th ed, p604). methotrimeprazine : A member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively.	2.89	3	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
honokiol [no description available]	2.89	3	biphenyls
9-methoxyellipticine 9-methoxyellipticine: RN given refers to parent cpd	2.89	3
3-aminophenoxazone 3-aminophenoxazone: also inhibits sulfatase; structure	2.89	3	phenoxazine
3-deazaneplanocin 3-deazaneplanocin: S-adenosylhomocysteine hydrolase antagonist	2.89	3
tryptanthrine tryptanthrine: minor constituent of traditional Chinese medicine qing dai	2.89	3	alkaloid antibiotic; organic heterotetracyclic compound; organonitrogen heterocyclic compound
2-chlorodiazepam [no description available]	2.89	3
bendamustine hydrochloride [no description available]	2.21	1
Polycartine B [no description available]	2.89	3	phenazines
aminoquinuride dihydrochloride [no description available]	2.89	3
thioproperazine mesylate [no description available]	2.89	3	phenothiazines
n(6)-(delta(2)-isopentenyl)adenine N(6)-dimethylallyladenine : A 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group.	2.89	3	6-isopentenylaminopurine	cytokinin
4-methyl-N-(phenylmethyl)benzenesulfonamide [no description available]	2.89	3	sulfonamide
zpck ZPCK: alkylates histidine residue at active center of bovine chymotrypsin	2.63	2
sr141716 [no description available]	2.89	3	amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles	anti-obesity agent; appetite depressant; CB1 receptor antagonist
(6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide [no description available]	2.59	2	aromatic ketone
fingolimod fingolimod : An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate.	2.89	3	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist
tesmilifene [no description available]	2.89	3	diarylmethane
deoxyglucose Deoxyglucose: 2-Deoxy-D-arabino-hexose. An antimetabolite of glucose with antiviral activity.. deoxyglucose : A deoxyhexose comprising glucose having at least one hydroxy group replaced by hydrogen.	7.25	1
sr 27897 SR 27897: structure given in first source; a CCK(A) receptor antagonist	2.89	3	indolyl carboxylic acid
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine N-(N-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine: inhibits calcium-activated neutral protease; see also record for E-64; RN given refers to (2-S-(2alpha,3beta)(R*)-isomer)	2.89	3	leucine derivative
norketamine norketamine: metabolite of ketamine; RN given refers to cpd without isomeric designation	2.89	3	organochlorine compound
indatraline indatraline: RN given for (trans)-isomer; structure in first source	2.63	2	indanes
methotrexate [no description available]	2.89	3	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
salvinorin a salvinorin A: from the herb, Salvia divinorum	2.21	1	organic heterotricyclic compound; organooxygen compound	metabolite; oneirogen
4-diethoxyphosphorylmethyl-n-(4-bromo-2-cyanophenyl)benzamide 4-diethoxyphosphorylmethyl-N-(4-bromo-2-cyanophenyl)benzamide: increases lipoprotein lipase activity with resulting elevation of high density lipoprotein cholesterol	2.89	3
n,n-di-n-hexyl-2-(4-fluorophenyl)indole-3-acetamide N,N-di-n-hexyl-2-(4-fluorophenyl)indole-3-acetamide: binds with high affinity to glial mitochondrial diazepam binding inhibitor receptors & increases mitochondrial steroidogenesis	2.89	3	phenylindole
l 741626 3-(4-(4-chlorophenyl-4-hydroxypiperidino)methyl)indole: structure in first source	2.89	3	piperidines
perifosine [no description available]	2.15	1	ammonium betaine; phospholipid	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
dx 8951 [no description available]	2.89	3	pyranoindolizinoquinoline
tipifarnib [no description available]	2.89	3	imidazoles; monochlorobenzenes; primary amino compound; quinolone	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor
cyc 202 seliciclib : 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors.	2.89	3	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
avasimibe [no description available]	2.89	3	monoterpenoid
l 163191 [no description available]	2.89	3
dizocilpine [no description available]	2.89	3	secondary amino compound; tetracyclic antidepressant	anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist
s-benzylcysteine [no description available]	2.89	3	S-aryl-L-cysteine zwitterion
chelidonine chelidonine: benzophenanthridine derived from scoulerine from Chelidonium majus; RN given refers to parent cpd (chelidonine, (5bR-(5balpha,6beta,12alpha))-isomer)	2.89	3	alkaloid antibiotic; alkaloid fundamental parent; benzophenanthridine alkaloid
lapatinib [no description available]	2.89	3	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
roxindole [no description available]	2.89	3	indoles	alpha-adrenergic antagonist; serotonergic drug
conidendrin [no description available]	2.89	3
Porfiromycine [no description available]	2.89	3	mitomycin
nsc 95397 [no description available]	2.89	3	1,4-naphthoquinones
4-methyl-2-quinazolinamine 4-methyl-2-quinazolinamine: from Streptomyces of TCM plant; structure in first source	2.89	3
2-glycineamide-5-chlorophenyl-2-pyrryl ketone [no description available]	2.89	3
niguldipine hydrochloride [no description available]	2.63	2
2,5-bis(5-hydroxymethyl-2-thienyl)furan [no description available]	2.89	3	thiophenes
ritonavir Ritonavir: An HIV protease inhibitor that works by interfering with the reproductive cycle of HIV. It also inhibits CYTOCHROME P-450 CYP3A.. ritonavir : An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.	2.89	3	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
bardoxolone methyl methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate: structure in first source	2.21	1	cyclohexenones
Destruxin B [no description available]	2.89	3	cyclodepsipeptide
tosylphenylalanyl chloromethyl ketone Tosylphenylalanyl Chloromethyl Ketone: An inhibitor of Serine Endopeptidases. Acts as alkylating agent and is known to interfere with the translation process.. N-tosyl-L-phenylalanyl chloromethyl ketone : The N-tosyl derivative of L-phenylalanyl chloromethyl ketone.	2.89	3	alpha-chloroketone; sulfonamide	alkylating agent; serine proteinase inhibitor
trichostatin a trichostatin A: chelates zinc ion in the active site of histone deacetylases, resulting in preventing histone unpacking so DNA is less available for transcription; do not confuse with TRICHOSANTHIN which is a protein; found in STREPTOMYCES	2.21	1	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector
sitafloxacin [no description available]	2.21	1	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
2'-c-methylcytidine 2'-C-methylcytidine: structure in first source	2.89	3
jp-1302 [no description available]	2.89	3
7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one [no description available]	2.89	3	benzodiazepine
tenatoprazole Tenatoprazole: structure in first source	2.89	3	imidazopyridine
s 1033 [no description available]	2.89	3	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
5-[(2-fluoroanilino)methyl]-8-quinolinol [no description available]	2.89	3	hydroxyquinoline
benidipine hydrochloride [no description available]	2.59	2
benidipine benidipine: RN refers to (R,R)-(+-)-isomer	2.21	1
2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one [no description available]	2.89	3	quinazolines
chlorprothixene (E)-chlorprothixene : A chlorprothixene in which the double bond adopts an (E)-configuration.	2.89	3	chlorprothixene
jrf 12 N2,N4-dibenzylquinazoline-2,4-diamine: a selective, potent, reversible, and ATP-competitive p97 inhibitor	2.89	3
5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester [no description available]	2.89	3	methoxybenzenes; substituted aniline
3-hydroxypyridine, sodium salt [no description available]	2.89	3
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide [no description available]	2.89	3	naphthalenecarboxamide
5-[(2-bromoanilino)methyl]-8-quinolinol [no description available]	2.89	3	hydroxyquinoline
3-amino-n-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide 3-amino-N-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide: structure in first source	2.89	3
N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline [no description available]	2.89	3	aromatic amine
1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide [no description available]	2.89	3	piperidinecarboxamide
5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol [no description available]	2.89	3	hydroxyquinoline
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide [no description available]	2.89	3	acetamides; anilide
5-bromo-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide [no description available]	2.89	3	aromatic amide; thiophenes
6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-4-pyrimidinone [no description available]	2.89	3	dimethoxybenzene
N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide [no description available]	2.89	3	aromatic amide
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide [no description available]	2.89	3	aromatic ether
3-chloro-1-(2,5-dimethoxyphenyl)-4-(1-piperidinyl)pyrrole-2,5-dione [no description available]	2.89	3	maleimides
Src Inhibitor-1 Src Inhibitor-1 : A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases.	2.89	3	aromatic ether; polyether; quinazolines; secondary amino compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one [no description available]	2.89	3	dimethoxybenzene
2-phenyl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide [no description available]	2.89	3	quinolines
3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [no description available]	2.89	3	pyrroles
bi-78d3 [no description available]	2.89	3	aryl sulfide
kartogenin kartogenin: promotes chondrocyte differentiation; structure in first source	2.89	3
toremifene Toremifene: A first generation selective estrogen receptor modulator (SERM). Like TAMOXIFEN, it is an estrogen agonist for bone tissue and cholesterol metabolism but is antagonistic on mammary and uterine tissue.	2.21	1	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator
vx-745 [no description available]	2.89	3	aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine	anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
dasatinib N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide: a dasatinib prodrug; structure in first source. dasatinib (anhydrous) : An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).	2.89	3	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
zd 6474 CH 331: structure in first source	2.89	3	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide [no description available]	2.63	2	indoles
nih-12848 NIH-12848: inhibits phosphatidylinositol 5-phosphate 4-kinase gamma; structure in first source	2.89	3
2,4-dioxo-3-pentyl-N-[3-(1-piperidinyl)propyl]-1H-quinazoline-7-carboxamide [no description available]	2.89	3	quinazolines
[1-(3-methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone [no description available]	2.89	3	benzimidazoles
2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]benzonitrile [no description available]	2.89	3	imidazopyridine
3-[(3-fluorophenyl)methyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [no description available]	2.89	3	aromatic ketone
4-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]methyl]-1-piperazinecarboxylic acid ethyl ester [no description available]	2.89	3	oxopurine
N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester [no description available]	2.89	3	organonitrogen compound; organosulfur compound
6-bromo-2-(4-methylphenyl)-N-[(1-methyl-4-pyrazolyl)methyl]-4-quinolinecarboxamide [no description available]	2.89	3	quinolines
LSM-1924 [no description available]	2.89	3	organic heterotricyclic compound; organooxygen compound
ferrostatin-1 ferrostatin-1: inhibits ferroptosis, an iron-dependent form of nonapoptotic cell death; structure in first source. ferrostatin-1 : An ethyl ester resulting from the formal condensation of the carboxy group of 3-amino-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis, a distinct non-apoptotic form of cell death caused by lipid peroxidation. It is also a radical-trapping antioxidant and has the ability to reduce the accumulation of lipid peroxides and chain-carrying peroxyl radicals.	2.89	3	ethyl ester; primary arylamine; substituted aniline	antifungal agent; antioxidant; ferroptosis inhibitor; neuroprotective agent; radiation protective agent; radical scavenger
6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinamine [no description available]	2.89	3	C-nitro compound
rabeprazole(1-) [no description available]	2.63	2	organic nitrogen anion
ncgc00099374 [no description available]	2.89	3
2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide [no description available]	2.89	3	benzamides
luteolin [no description available]	2.89	3	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
cyclosporine [no description available]	2.21	1
kaempferol [no description available]	2.89	3	7-hydroxyflavonol; flavonols; tetrahydroxyflavone	antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite
genistein [no description available]	2.89	3	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor
mycophenolate mofetil mycophenolate mofetil : A carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases.	2.89	3	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug
bruceantin [no description available]	2.89	3	triterpenoid
chrysin chrysin : A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7.	2.89	3	7-hydroxyflavonol; dihydroxyflavone	anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite
daidzein [no description available]	2.89	3	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
neticonazole neticonazole: RN refers to (E)-isomer. neticonazole : An enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections.	2.89	3	aromatic ether; benzenes; conazole antifungal drug; enamine; imidazole antifungal drug; imidazoles; methyl sulfide	antifungal drug; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor
N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine synaptamide: structurally similar to the endocannabinoid N-arachidonoylethanolamine (anandamide). N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine : An N-acylethanolamine 22:6 that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid.	2.89	3	endocannabinoid; N-acylethanolamine 22:6
n-oleoylethanolamine N-oleoylethanolamine: ceramidase inhibitor. oleoyl ethanolamide : An N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide.	2.89	3	endocannabinoid; N-(long-chain-acyl)ethanolamine; N-acylethanolamine 18:1	EC 3.5.1.23 (ceramidase) inhibitor; geroprotector; PPARalpha agonist
alpha-zearalenol [no description available]	2.89	3	macrolide
su 9516 [no description available]	2.89	3
N-(4-bromo-3-methylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [no description available]	2.89	3	triazolopyrimidines
sb 277011 SB 277011: structure in first source	2.89	3
sb 223412 SB 223412: SB-223412 is the (S)-(-)-isomer; RN given for (S)-isomer; structure in first source	2.89	3
sr 59230a [no description available]	2.89	3	tetralins
3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide [no description available]	2.89	3	pyrimidines
kn 62 KN 62: inhibitor of Ca/calmodulin-dependent protein kinase II	2.89	3	piperazines
MeJA [no description available]	2.89	3	Jasmonate derivatives
1h-pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 1H-pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-: structure in first source	2.89	3
pd 161570 PD 161570: structure in first source	2.89	3
su 11248 [no description available]	2.15	1	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
palbociclib [no description available]	2.89	3	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
jnj-7706621 [no description available]	2.89	3	sulfonamide
virginiamycin factor s1 virginiamycin factor S1: a component of VIRGINIAMYCIN; was EP to VIRGINIAMYCIN 1992-2001. virginiamycin S1 : A cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others.	2.89	3	cyclodepsipeptide; macrolide antibiotic	antibacterial drug; bacterial metabolite
fenoterol fenoterol hydrobromide : The hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction.	2.63	2	hydrobromide	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
xib 4035 XIB 4035: a GFRalpha-1 agonist; structure in first source	2.89	3
gw-5074 [no description available]	2.21	1
everolimus [no description available]	7.17	1	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
belotecan belotecan: structure in first source	2.89	3	pyranoindolizinoquinoline
norgestimate [no description available]	2.89	3	ketoxime; steroid ester; terminal acetylenic compound	contraceptive drug; progestin; synthetic oral contraceptive
b 43 RK-24466 : A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively).	2.89	3	aromatic amine; aromatic ether; cyclopentanes; primary amino compound; pyrrolopyrimidine	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
4-(2' methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-fluorobenzamido)ethyl)piperazine [no description available]	2.89	3
methiazole methiazole: a parasitostatic agent	2.89	3	benzimidazoles; carbamate ester
sb 218795 SB 218795: structure in first source	2.89	3	quinolines
bvt.948 [no description available]	2.89	3
fk 866 N-(4-(1-benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide: inhibits nicotinamide phosphoribosyltransferase; structure in first source	2.21	1	benzamides; N-acylpiperidine
a 38503 [no description available]	2.89	3
parthenolide [no description available]	2.58	2	sesquiterpene lactone	drug allergen; inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
krn 633 N-(2-chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-N'-propylurea: a VEGF receptor-2 tyrosine kinase inhibitor; structure in first source	2.89	3
5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid [no description available]	2.89	3	organonitrogen heterocyclic compound; organosulfur heterocyclic compound
gw 501516 GW 501516: a selective PPARdelta agonist; structure in first source. GW 501516 : An aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively.	2.89	3	1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound	carcinogenic agent; PPARbeta/delta agonist
dolastatin 10 dolastatin 10: from mollusk Dolabella auricularia; contains four amino acids, dolavaline, dolaisoleucine, dolaproine, valine and the primary amine dolaphenine; deo-dolastatin 10 is a new dolastatin 10 chiral derivative with MW of 784. dolastatin 10 : A tetrapeptide that is isolated from the sea hare Dolabella auricularia. It is a potent anticancer agent which inhibits tubulin polymerization.	2.89	3	1,3-thiazoles; tetrapeptide	animal metabolite; antineoplastic agent; apoptosis inducer; marine metabolite; microtubule-destabilising agent
spc-839 SPC-839: an inhibitor of activator protein 1; structure in first source	2.89	3
midostaurin midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine.	2.89	3	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
valnemulin [no description available]	2.63	2
nu 7026 2-(morpholin-4-yl)benzo(h)chromen-4-one: a radiosensitizing agent that inhibits DNA-dependent protein kinase; structure in first source	2.89	3	organic heterotricyclic compound; organooxygen compound
osi 930 OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source	2.89	3	aromatic amide
ticagrelor Ticagrelor: An adenosine triphosphate analogue and reversible P2Y12 PURINORECEPTOR antagonist that inhibits ADP-mediated PLATELET AGGREGATION. It is used for the prevention of THROMBOEMBOLISM by patients with ACUTE CORONARY SYNDROME or a history of MYOCARDIAL INFARCTION.. ticagrelor : A triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome.	2.89	3	aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines	P2Y12 receptor antagonist; platelet aggregation inhibitor
l 692585 [no description available]	2.89	3	peptide
pi103 PI103: pyridofuropyrimidine antineoplastic; a potent inhibitor of class I phosphatidylinositide 3-kinases (PI3K); structure in first soruce	2.89	3	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
nnc 26-9100 NNC 26-9100: structure in first source	2.89	3	aminopyridine
2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine [no description available]	2.89	3
tivozanib N-(2-chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea: KNR-951 is the HCl, monohydrate salt; an antineoplastic agent; structure in first source	2.89	3	aromatic ether
hki 272 [no description available]	2.21	1	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide [no description available]	2.89	3
tae226 TAE226: an adhesion kinase inhibitor, offers an attractive therapeutic approach in ovarian carcinoma; structure in first source	2.89	3	morpholines
gw0742 GW 610742: structure in first source	2.89	3	monocarboxylic acid
u 18666a 3-beta-(2-(diethylamino)ethoxy)androst-5-en-17-one: inhibits cycloartenol synthase. 3beta-(2-diethylaminoethoxy)androst-5-en-17-one hydrochloride : A hydrochloride obtained by reaction of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one with one equivalent of hydrochloric acid. It is a cholesterol synthesis and transport inhibitor.	2.89	3	hydrochloride	antiviral agent; EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor; Hedgehog signaling pathway inhibitor; nicotinic antagonist; sterol biosynthesis inhibitor
sb 525334 6-(2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline: a TGF-betaR kinase inhibitor	2.89	3	quinoxaline derivative
bx795 BX795: structure in first source	2.89	3	ureas
azd 6244 AZD 6244: a MEK inhibitor	2.89	3	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
1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea 1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea: structure in first source	2.89	3
bay 61-3606 [no description available]	2.89	3	pyrimidines
sd-208 [no description available]	2.89	3
crenolanib [no description available]	2.89	3	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
cj 033466 CJ 033466: structure in first source	2.89	3
cc 401 CC 401: an anthrapyrazolone	2.89	3	pyrazoles; ring assembly
PB28 PB28 : A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities.	2.89	3	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist
arterolane arterolane: a trioxolane with antimalarial activity; structure in first source. arterolane : An oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine.	2.89	3
oxadiazoles Oxadiazoles: Compounds containing five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom which exist in various regioisomeric forms.	2.15	1
cariprazine cariprazine: Structure in first source. cariprazine : An N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder.	2.89	3
krp-203 [no description available]	2.89	3
regorafenib [no description available]	2.89	3	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor
at 7867 [no description available]	2.89	3	monochlorobenzenes; piperidines; pyrazoles	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester [no description available]	2.89	3	pyrroloquinoline
ptc 124 [no description available]	2.89	3	oxadiazole; ring assembly
degrasyn degrasyn: a JAK2 kinase inhibitor that induces rapid degradation of c-Myc protein in MM-1 multiple myeloma and other tumor cell lines; structure in first source	2.63	2
bi 2536 [no description available]	2.89	3
azd 1152 AZD-1152 : A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether.	2.89	3	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug
carfilzomib [no description available]	3.11	4	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor
idelalisib idelalisib: an antineoplastic agent and p110delta inhibitor; structure in first source. idelalisib : A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia.	2.89	3	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
motesanib [no description available]	2.89	3	pyridinecarboxamide
pf-562,271 [no description available]	2.89	3	indoles
gliocladin c gliocladin C: structure in first source	2.89	3
sb 706504 [no description available]	2.89	3
ku-0060648 [no description available]	2.89	3	dibenzothiophenes
bgt226 BGT226 free base : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor.. BGT226 : The maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor.	2.89	3	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
chidamide [no description available]	2.41	1	benzamides
n-desmethyldanofloxacin N-desmethyldanofloxacin: structure given in first source	2.89	3
rabeprazole sodium [no description available]	2.15	1	organic sodium salt
azd 1152-hqpa AZD2811: has antineoplastic activity; structure in first source	2.63	2	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor
CDN1163 CDN1163: a SERCA2 activator with antidiabetic activity; structure in first source. CDN1163 : A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sarco/endoplasmic reticulum Ca(2+)-ATPase (SERCA).	2.89	3	aromatic ether; quinolines; secondary carboxamide	SERCA activator
gsk 269962a [no description available]	2.89	3
pha 848125 N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide: a cyclin dependent kinase inhibitor	2.89	3
gsk690693 [no description available]	2.15	1	1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
nvp-bhg712 [no description available]	2.89	3	benzamides
pf 04217903 [no description available]	2.89	3	quinolines
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one [no description available]	2.89	3	aromatic ketone
ph 797804 PH 797804: an NSAID; structure in first source. PH 797804 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine.	2.89	3	aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone	anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
srt1720 [no description available]	2.89	3
purfalcamine purfalcamine: a PfCDPK-1 inhibitor; structure in first source	2.89	3
bms 754807 BMS 754807: an IGR-1R kinase inhibitor; structure in first source	2.89	3	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pci 32765 ibrutinib: a Btk protein inhibitor. ibrutinib : A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies.	2.21	1	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
ponatinib [no description available]	2.89	3	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor
quizartinib [no description available]	2.89	3	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor
PP121 [no description available]	2.89	3	aromatic amine; cyclopentanes; pyrazolopyrimidine; pyrrolopyridine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; tyrosine kinase inhibitor
mk 2206 MK 2206: a protein kinase inhibitor and antineoplastic agent	2.15	1	organic heterotricyclic compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
navitoclax [no description available]	3.08	4	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
gsk 650394 [no description available]	2.89	3	phenylpyridine
dcc-2036 rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agent	2.89	3	organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines	tyrosine kinase inhibitor
cabozantinib cabozantinib: a multikinase inhibitor. cabozantinib : A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer.	2.89	3	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor
TAK-580 MLN 2480: brain-penetrant RAF dimer antagonist. TAK-580 : A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults.	2.89	3	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor
8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one [no description available]	2.89	3	chromones
ixazomib ixazomib: a proteasome inhibitor with antineoplastic activity; MLN2238 is the biologically active form of MLN9708; structure in first source. ixazomib : A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma.	2.17	1	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor
pf 3758309 PF 3758309: a PAK4 p21-activated kinase inhibitor; structure in first source	2.89	3	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol (5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol: a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity; structure in first source	2.88	3	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor
5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.89	3	aryl sulfide; thienopyrimidine
5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.89	3	aryl sulfide; thienopyrimidine
5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.89	3	aryl sulfide; thienopyrimidine
baricitinib [no description available]	2.89	3	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
6-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine [no description available]	2.89	3	quinazolines
piperidines Piperidines: A family of hexahydropyridines.	2.21	1
pht 427 4-dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide: an antineoplastic agent; structure in first source	2.15	1
6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone ML-265: a small molecule activator of PKM2	2.89	3	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound
N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide [no description available]	2.89	3	hydroxyquinoline
p505-15 [no description available]	2.89	3
mrt67307 MRT67307: IKK (IκB(inhibitor of NF-κB (nuclear factor κB)) kinase) family inhibitor; structure in first source	2.89	3	aromatic amine
N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide [no description available]	2.89	3	piperazines
ribociclib ribociclib: inhibits both CDK4 and CDK6	2.89	3
1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone [no description available]	2.89	3	aromatic ketone; thienopyrimidine
pha 793887 [no description available]	2.89	3	piperidinecarboxamide
gsk 2334470 GSK 2334470: a PDK1 inhibitor; structure in first source	2.21	1	indazoles
ml228 probe ML228 probe: structure in first source. ML228 : A member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway.	2.89	3	1,2,4-triazines; biphenyls; pyridines; secondary amino compound	hypoxia-inducible factor pathway activator
afuresertib [no description available]	2.15	1	amphetamines
pf-03882845 [no description available]	2.89	3
jq1 compound [no description available]	2.89	3	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
pf-04620110 PF-04620110: a DGAT1 inhibitor; structure in first source	2.89	3
gsk525762a molibresib: mimicks acetylated histones; structure in first source	2.89	3	benzodiazepine
birinapant birinapant: a Smac mimetic with antineoplastic activity	2.21	1	dipeptide
torin 1 torin 1 : A member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties.	2.89	3	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor
abt-199 venetoclax: A BCL-2 inhibitor with antineoplastic activity that is used in the treatment of CHRONIC LYMPHOCYTIC LEUKEMIA associated with chromosome 17p deletion; structure in first source.. venetoclax : A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion.	2.89	3	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea [no description available]	2.89	3	ureas
N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide [no description available]	2.89	3	(trifluoromethyl)benzenes
ncgc00242364 NCGC00242364: structure in first source	2.89	3	quinazolines
gsk1210151a GSK1210151A: inhibitor of the BET family of proteins; structure in first source	2.89	3	imidazoquinoline
hs-173 [no description available]	2.89	3
sr1664 [no description available]	2.89	3	indolecarboxamide
4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-n-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide: inhibits phosphopantetheinyl transferase; structure in first source	2.89	3
N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide [no description available]	2.59	2	benzamides; N-acylpiperidine
N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide [no description available]	2.59	2	aminoquinoline
cudc-907 [no description available]	2.89	3
methacycline Methacycline: A broad-spectrum semisynthetic antibiotic related to TETRACYCLINE but excreted more slowly and maintaining effective blood levels for a more extended period.. methacycline : A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6.	2.21	1
methacycline monohydrochloride [no description available]	2.59	2
2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid [no description available]	2.89	3	quinolines
agi-5198 AGI-5198: inhibits isocitrate dehydrogenase 1; structure in first source	2.89	3
cep-32496 agerafenib: inhibitor of RAF family kinases; structure in first source	2.89	3
epz004777 [no description available]	2.89	3	N-glycosyl compound
3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid [no description available]	2.89	3	organonitrogen heterocyclic compound
entecavir [no description available]	2.89	3	benzamides; N-acylpiperidine
rg7112 [no description available]	2.41	1
gkt137831 setanaxib: NOX4/NOX1 inhibitor; a pyrazolopyridine dione derivative	2.89	3
vx-509 [no description available]	2.89	3
vx-970 berzosertib: an ATR kinase inhibitor	2.89	3	sulfonamide
gs-9973 [no description available]	2.89	3
amg 925 AMG-925 : An organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML).	2.89	3
epz-6438 tazemetostat: a histone methyltransferase EZH2 inhibitor with antineoplastic activity	7.31	1
gne-618 GNE-618: inhibits nicotinamide phosphoribosyl transferase; structure in first source	2.89	3
g007-lk G007-LK: potent and specific small-molecule tankyrase inhibitor; structure in first source	2.89	3
volitinib [no description available]	2.89	3
ML355 ML355: 12-Lipoxygenase inhibitor. ML355 : A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis.	2.89	3	benzothiazoles; monomethoxybenzene; phenols; secondary amino compound; substituted aniline; sulfonamide	EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; platelet aggregation inhibitor
acp-196 acalabrutinib: inhibits Bruton’s tyrosine kinase; has antineoplastic activity. acalabrutinib : A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy.	2.89	3	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
gsk343 GSK343: an EZH2 methyltransferase inhibitor. GSK343 : A member of the class of indazoles that is 1-isopropyl-1H-indazole-4-carboxamide in which the nitrogen of the carboxamide group is substituted by a (6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl group and in which the indazole ring is substituted at position 6 by a 2-(4-methylpiperazin-1-yl)pyridin-4-yl group. A highly potent and selective EZH2 inhibitor (IC50 = 4 nM).	2.89	3	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor
agi-6780 AGI-6780: inhibits isocitrate dehydrogenases 1 and 2; structure in first source	2.89	3
khs101 KHS101: a small molecule accelerates neuronal differentiation in the adult rat	2.89	3
cb-839 [no description available]	2.89	3
gsk-j4 GSK-J4: a JMJD3 inhibitor; structure in first source	2.89	3	organonitrogen heterocyclic compound
pf-06424439 PF-06424439: an inhibitor of diacylglycerol acyltransferase 2; structure in first source	2.89	3
etp-46464 ETP-46464: inhibits ATM and Rad3-related kinase; structure in first source	2.89	3
kai407 KAI407: an antimalarial; structure in first source	2.89	3
6,7-dimethoxy-2-(pyrrolidin-1-yl)-n-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine 6,7-dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine: a SETD8 inhibitor; structure in first source	2.89	3
enasidenib [no description available]	2.89	3	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor
oicr-9429 OICR-9429: antineoplastic; structure in first source	2.89	3
lly-507 LLY-507: inhibits methyltransferase SMYD2; structure in first source. LLY-507 : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes.	2.89	3
at 9283 [no description available]	2.89	3
akt-i-1,2 compound Akt-I-1,2 compound: an aminopeptidase P inhibitor; structure in first source	2.15	1
hypoxanthine [no description available]	2.89	3	nucleobase analogue; oxopurine; purine nucleobase	fundamental metabolite
rifampin Rifampin: A semisynthetic antibiotic produced from Streptomyces mediterranei. It has a broad antibacterial spectrum, including activity against several forms of Mycobacterium. In susceptible organisms it inhibits DNA-dependent RNA polymerase activity by forming a stable complex with the enzyme. It thus suppresses the initiation of RNA synthesis. Rifampin is bactericidal, and acts on both intracellular and extracellular organisms. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1160)	2.25	1	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
clozapine Clozapine: A tricylic dibenzodiazepine, classified as an atypical antipsychotic agent. It binds several types of central nervous system receptors, and displays a unique pharmacological profile. Clozapine is a serotonin antagonist, with strong binding to 5-HT 2A/2C receptor subtype. It also displays strong affinity to several dopaminergic receptors, but shows only weak antagonism at the dopamine D2 receptor, a receptor commonly thought to modulate neuroleptic activity. Agranulocytosis is a major adverse effect associated with administration of this agent.. clozapine : A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia.	2.89	3	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
1-hydroxyphenazine 1-hydroxyphenazine: a virulence factor of Pseudomonas aeruginosa. 1-hydroxyphenazine : A phenazine carrying a hydroxy substituent at the 1-position.	2.89	3	phenazines
ro 24-7429 Ro 24-7429: blocks the action of the HIV tat protein; an analog of Ro 5-3335; Proc Natl Acad Sci U S A 1993 Jul 15;90(14):6395-9	2.89	3	benzodiazepine
nintedanib nintedanib : A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.	2.89	3
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide [no description available]	2.89	3	catechols; hydrazide; hydrazone; naphthols	EC 3.6.5.5 (dynamin GTPase) inhibitor
ver 52296 luminespib : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine.	2.89	3	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor
rvx 208 apabetalone: a bromodomain and extra-terminal domain protein (BET) inhibitor; prevents interactions between BET proteins and acetyl-lysine residues on histone tails to modify epigenetic regulation	2.89	3
bmn 673 talazoparib: inhibits both PARP1 and PARP2; structure in first source	2.89	3

Condition	Indicated	Relationship Strength	Studies	Trials
Plasmodium falciparum Malaria [description not available]	0	2.1	1	0
Malaria, Falciparum Malaria caused by PLASMODIUM FALCIPARUM. This is the severest form of malaria and is associated with the highest levels of parasites in the blood. This disease is characterized by irregularly recurring febrile paroxysms that in extreme cases occur with acute cerebral, renal, or gastrointestinal manifestations.	0	2.1	1	0
Congenital Zika Syndrome [description not available]	0	2.25	1	0
Disease Models, Animal Naturally-occurring or experimentally-induced animal diseases with pathological processes analogous to human diseases.	0	3.29	5	0
Zika Virus Infection A viral disease transmitted by the bite of AEDES mosquitoes infected with ZIKA VIRUS. Its mild DENGUE-like symptoms include fever, rash, headaches and ARTHRALGIA. The viral infection during pregnancy, in rare cases, is associated with congenital brain and ocular abnormalities, called Congenital Zika Syndrome, including MICROCEPHALY and may also lead to GUILLAIN-BARRE SYNDROME.	0	2.25	1	0
Colorectal Cancer [description not available]	0	4.95	11	0
Colorectal Neoplasms Tumors or cancer of the COLON or the RECTUM or both. Risk factors for colorectal cancer include chronic ULCERATIVE COLITIS; FAMILIAL POLYPOSIS COLI; exposure to ASBESTOS; and irradiation of the CERVIX UTERI.	0	4.95	11	0
Agnogenic Myeloid Metaplasia [description not available]	0	2.41	1	0
Primary Myelofibrosis A de novo myeloproliferation arising from an abnormal stem cell. It is characterized by the replacement of bone marrow by fibrous tissue, a process that is mediated by CYTOKINES arising from the abnormal clone.	0	2.41	1	0
Cancer of Pancreas [description not available]	0	2.91	3	0
Pancreatic Neoplasms Tumors or cancer of the PANCREAS. Depending on the types of ISLET CELLS present in the tumors, various hormones can be secreted: GLUCAGON from PANCREATIC ALPHA CELLS; INSULIN from PANCREATIC BETA CELLS; and SOMATOSTATIN from the SOMATOSTATIN-SECRETING CELLS. Most are malignant except the insulin-producing tumors (INSULINOMA).	0	2.91	3	0
Adrenal Cancer [description not available]	0	5.12	2	1
Paraganglioma, Gangliocytic [description not available]	0	5.12	2	1
Pheochromocytoma, Extra-Adrenal [description not available]	0	5.12	2	1
Desmoplastic Small Cell Tumor [description not available]	0	5.76	3	1
Paraganglioma A neural crest tumor usually derived from the chromoreceptor tissue of a paraganglion, such as the carotid body, or medulla of the adrenal gland (usually called a chromaffinoma or pheochromocytoma). It is more common in women than in men. (Stedman, 25th ed; from Segen, Dictionary of Modern Medicine, 1992)	0	10.12	2	1
Pheochromocytoma A usually benign, well-encapsulated, lobular, vascular tumor of chromaffin tissue of the ADRENAL MEDULLA or sympathetic paraganglia. The cardinal symptom, reflecting the increased secretion of EPINEPHRINE and NOREPINEPHRINE, is HYPERTENSION, which may be persistent or intermittent. During severe attacks, there may be HEADACHE; SWEATING, palpitation, apprehension, TREMOR; PALLOR or FLUSHING of the face, NAUSEA and VOMITING, pain in the CHEST and ABDOMEN, and paresthesias of the extremities. The incidence of malignancy is as low as 5% but the pathologic distinction between benign and malignant pheochromocytomas is not clear. (Dorland, 27th ed; DeVita Jr et al., Cancer: Principles & Practice of Oncology, 3d ed, p1298)	0	10.12	2	1
Neuroendocrine Tumors Tumors whose cells possess secretory granules and originate from the neuroectoderm, i.e., the cells of the ectoblast or epiblast that program the neuroendocrine system. Common properties across most neuroendocrine tumors include ectopic hormone production (often via APUD CELLS), the presence of tumor-associated antigens, and isozyme composition.	1	12.12	2	1
Desmoplastic Small Round Cell Tumor A rare, aggressive soft tissue sarcoma that primarily affects adolescents and young adults. It is most commonly found in the abdomen.	0	5.76	3	1
Benign Neoplasms, Brain [description not available]	0	6.97	7	2
Glial Cell Tumors [description not available]	0	6.42	6	1
Brain Neoplasms Neoplasms of the intracranial components of the central nervous system, including the cerebral hemispheres, basal ganglia, hypothalamus, thalamus, brain stem, and cerebellum. Brain neoplasms are subdivided into primary (originating from brain tissue) and secondary (i.e., metastatic) forms. Primary neoplasms are subdivided into benign and malignant forms. In general, brain tumors may also be classified by age of onset, histologic type, or presenting location in the brain.	0	6.97	7	2
Glioma Benign and malignant central nervous system neoplasms derived from glial cells (i.e., astrocytes, oligodendrocytes, and ependymocytes). Astrocytes may give rise to astrocytomas (ASTROCYTOMA) or glioblastoma multiforme (see GLIOBLASTOMA). Oligodendrocytes give rise to oligodendrogliomas (OLIGODENDROGLIOMA) and ependymocytes may undergo transformation to become EPENDYMOMA; CHOROID PLEXUS NEOPLASMS; or colloid cysts of the third ventricle. (From Escourolle et al., Manual of Basic Neuropathology, 2nd ed, p21)	1	8.42	6	1
Breast Cancer [description not available]	0	7.41	1	0
Breast Neoplasms Tumors or cancer of the human BREAST.	1	4.41	1	0
Deficiency, Mental [description not available]	0	2.6	1	0
A-Thalassemia [description not available]	0	2.6	1	0
Intellectual Disability Subnormal intellectual functioning which originates during the developmental period. This has multiple potential etiologies, including genetic defects and perinatal insults. Intelligence quotient (IQ) scores are commonly used to determine whether an individual has an intellectual disability. IQ scores between 70 and 79 are in the borderline range. Scores below 67 are in the disabled range. (from Joynt, Clinical Neurology, 1992, Ch55, p28)	0	2.6	1	0
Neuroblastoma A common neoplasm of early childhood arising from neural crest cells in the sympathetic nervous system, and characterized by diverse clinical behavior, ranging from spontaneous remission to rapid metastatic progression and death. This tumor is the most common intraabdominal malignancy of childhood, but it may also arise from thorax, neck, or rarely occur in the central nervous system. Histologic features include uniform round cells with hyperchromatic nuclei arranged in nests and separated by fibrovascular septa. Neuroblastomas may be associated with the opsoclonus-myoclonus syndrome. (From DeVita et al., Cancer: Principles and Practice of Oncology, 5th ed, pp2099-2101; Curr Opin Oncol 1998 Jan;10(1):43-51)	0	7.6	1	0
alpha-Thalassemia A disorder characterized by reduced synthesis of the alpha chains of hemoglobin. The severity of this condition can vary from mild anemia to death, depending on the number of genes deleted.	0	2.6	1	0
Benign Neoplasms [description not available]	0	5.89	7	0
Neoplasms New abnormal growth of tissue. Malignant neoplasms show a greater degree of anaplasia and have the properties of invasion and metastasis, compared to benign neoplasms.	1	7.89	7	0
ER-Negative PR-Negative HER2-Negative Breast Cancer [description not available]	0	4.04	2	1
Cancer of Endometrium [description not available]	0	3.99	1	1
Local Neoplasm Recurrence [description not available]	0	4.98	3	2
Endometrial Neoplasms Tumors or cancer of ENDOMETRIUM, the mucous lining of the UTERUS. These neoplasms can be benign or malignant. Their classification and grading are based on the various cell types and the percent of undifferentiated cells.	1	5.99	1	1
Triple Negative Breast Neoplasms Breast neoplasms that do not express ESTROGEN RECEPTORS; PROGESTERONE RECEPTORS; and do not overexpress the NEU RECEPTOR/HER-2 PROTO-ONCOGENE PROTEIN.	0	4.04	2	1
Brain Stem Neoplasms, Primary [description not available]	0	2.6	1	0
Brain Stem Neoplasms Benign and malignant intra-axial tumors of the MESENCEPHALON; PONS; or MEDULLA OBLONGATA of the BRAIN STEM. Primary and metastatic neoplasms may occur in this location. Clinical features include ATAXIA, cranial neuropathies (see CRANIAL NERVE DISEASES), NAUSEA, hemiparesis (see HEMIPLEGIA), and quadriparesis. Primary brain stem neoplasms are more frequent in children. Histologic subtypes include GLIOMA; HEMANGIOBLASTOMA; GANGLIOGLIOMA; and EPENDYMOMA.	0	2.6	1	0
Astrocytoma, Grade IV [description not available]	0	6.34	7	1
Glioblastoma A malignant form of astrocytoma histologically characterized by pleomorphism of cells, nuclear atypia, microhemorrhage, and necrosis. They may arise in any region of the central nervous system, with a predilection for the cerebral hemispheres, basal ganglia, and commissural pathways. Clinical presentation most frequently occurs in the fifth or sixth decade of life with focal neurologic signs or seizures.	1	8.34	7	1
Diathesis [description not available]	0	3.17	1	0
Cancer of the Thyroid [description not available]	0	2.31	1	0
Thyroid Neoplasms Tumors or cancer of the THYROID GLAND.	0	2.31	1	0
Carcinoma, Neuroendocrine A group of carcinomas which share a characteristic morphology, often being composed of clusters and trabecular sheets of round blue cells, granular chromatin, and an attenuated rim of poorly demarcated cytoplasm. Neuroendocrine tumors include carcinoids, small (oat) cell carcinomas, medullary carcinoma of the thyroid, Merkel cell tumor, cutaneous neuroendocrine carcinoma, pancreatic islet cell tumors, and pheochromocytoma. Neurosecretory granules are found within the tumor cells. (Segen, Dictionary of Modern Medicine, 1992)	0	2.31	1	0
Cancer of Prostate [description not available]	0	2.63	2	0
Prostatic Neoplasms Tumors or cancer of the PROSTATE.	0	2.63	2	0
Epithelial Ovarian Cancer [description not available]	0	2.31	1	0
Cancer of Ovary [description not available]	0	2.31	1	0
Carcinoma, Ovarian Epithelial A malignant neoplasm that originates in cells on the surface EPITHELIUM of the ovary and is the most common form of ovarian cancer. There are five histologic subtypes: papillary serous, endometrioid, mucinous, clear cell, and transitional cell. Mutations in BRCA1, OPCML, PRKN, PIK3CA, AKT1, CTNNB1, RRAS2, and CDH1 genes are associated with this cancer.	0	2.31	1	0
Ovarian Neoplasms Tumors or cancer of the OVARY. These neoplasms can be benign or malignant. They are classified according to the tissue of origin, such as the surface EPITHELIUM, the stromal endocrine cells, and the totipotent GERM CELLS.	0	2.31	1	0
Metastase [description not available]	0	2.63	2	0
Neoplasm Metastasis The transfer of a neoplasm from one organ or part of the body to another remote from the primary site.	0	2.63	2	0
Hepatocellular Carcinoma [description not available]	0	2.15	1	0
Cancer of Liver [description not available]	0	2.15	1	0
Carcinoma, Hepatocellular A primary malignant neoplasm of epithelial liver cells. It ranges from a well-differentiated tumor with EPITHELIAL CELLS indistinguishable from normal HEPATOCYTES to a poorly differentiated neoplasm. The cells may be uniform or markedly pleomorphic, or form GIANT CELLS. Several classification schemes have been suggested.	0	2.15	1	0
Liver Neoplasms Tumors or cancer of the LIVER.	0	2.15	1	0
Malignant Melanoma [description not available]	0	2.15	1	0
Cancer of Skin [description not available]	0	2.15	1	0
Melanoma A malignant neoplasm derived from cells that are capable of forming melanin, which may occur in the skin of any part of the body, in the eye, or, rarely, in the mucous membranes of the genitalia, anus, oral cavity, or other sites. It occurs mostly in adults and may originate de novo or from a pigmented nevus or malignant lentigo. Melanomas frequently metastasize widely, and the regional lymph nodes, liver, lungs, and brain are likely to be involved. The incidence of malignant skin melanomas is rising rapidly in all parts of the world. (Stedman, 25th ed; from Rook et al., Textbook of Dermatology, 4th ed, p2445)	0	2.15	1	0
Skin Neoplasms Tumors or cancer of the SKIN.	0	2.15	1	0
Central Nervous System Neoplasm [description not available]	0	3.06	1	0
Central Nervous System Neoplasms Benign and malignant neoplastic processes that arise from or secondarily involve the brain, spinal cord, or meninges.	0	3.06	1	0
Kahler Disease [description not available]	0	2.15	1	0
Multiple Myeloma A malignancy of mature PLASMA CELLS engaging in monoclonal immunoglobulin production. It is characterized by hyperglobulinemia, excess Bence-Jones proteins (free monoclonal IMMUNOGLOBULIN LIGHT CHAINS) in the urine, skeletal destruction, bone pain, and fractures. Other features include ANEMIA; HYPERCALCEMIA; and RENAL INSUFFICIENCY.	1	9.15	1	0
Neoplasms, Pleural [description not available]	0	2.15	1	0
Mesothelioma A tumor derived from mesothelial tissue (peritoneum, pleura, pericardium). It appears as broad sheets of cells, with some regions containing spindle-shaped, sarcoma-like cells and other regions showing adenomatous patterns. Pleural mesotheliomas have been linked to exposure to asbestos. (Dorland, 27th ed)	0	2.15	1	0
Hematologic Malignancies [description not available]	0	8.08	4	0
Hematologic Neoplasms Neoplasms located in the blood and blood-forming tissue (the bone marrow and lymphatic tissue). The commonest forms are the various types of LEUKEMIA, of LYMPHOMA, and of the progressive, life-threatening forms of the MYELODYSPLASTIC SYNDROMES.	0	3.08	4	0
Acute Myelogenous Leukemia [description not available]	0	3.09	4	0
Leukemia, Myeloid, Acute Clonal expansion of myeloid blasts in bone marrow, blood, and other tissue. Myeloid leukemias develop from changes in cells that normally produce NEUTROPHILS; BASOPHILS; EOSINOPHILS; and MONOCYTES.	1	5.09	4	0
Angiogenesis, Pathologic [description not available]	0	2.17	1	0
Sarcoma, Epithelioid [description not available]	0	3.09	1	0
Sarcoma A connective tissue neoplasm formed by proliferation of mesodermal cells; it is usually highly malignant.	0	3.09	1	0
Diffuse Lymphocytic Lymphoma, Poorly-Differentiated [description not available]	0	2.57	2	0
Lymphoma, Mantle-Cell A form of non-Hodgkin lymphoma having a usually diffuse pattern with both small and medium lymphocytes and small cleaved cells. It accounts for about 5% of adult non-Hodgkin lymphomas in the United States and Europe. The majority of mantle-cell lymphomas are associated with a t(11;14) translocation resulting in overexpression of the CYCLIN D1 gene (GENES, BCL-1).	0	2.57	2	0
Experimental Mammary Neoplasms [description not available]	0	2.17	1	0
HIV Coinfection [description not available]	0	2.21	1	0
HIV Infections Includes the spectrum of human immunodeficiency virus infections that range from asymptomatic seropositivity, thru AIDS-related complex (ARC), to acquired immunodeficiency syndrome (AIDS).	0	2.21	1	0
Diffuse Mixed Small and Large Cell Lymphoma [description not available]	0	2.11	1	0
Lymphoma, Non-Hodgkin Any of a group of malignant tumors of lymphoid tissue that differ from HODGKIN DISEASE, being more heterogeneous with respect to malignant cell lineage, clinical course, prognosis, and therapy. The only common feature among these tumors is the absence of giant REED-STERNBERG CELLS, a characteristic of Hodgkin's disease.	0	2.11	1	0
Experimental Neoplasms [description not available]	0	2.13	1	0
Cancer of Lung [description not available]	0	2.13	1	0
Lung Neoplasms Tumors or cancer of the LUNG.	0	2.13	1	0

onc201

Description

Cross-References

Synonyms (53)

Research Excerpts

Overview

Effects

Treatment

Compound-Compound Interactions

Bioavailability

Dosage Studied

Protein Targets (16)

Potency Measurements

Inhibition Measurements

Activation Measurements

Biological Processes (116)

Molecular Functions (69)

Ceullar Components (30)

Bioassays (94)

Research

Studies (81)

Market Indicators

Research Demand Index: 55.90

Study Types

onc201

Description

Cross-References

Synonyms (53)

Research Excerpts

Overview

Effects

Treatment

Compound-Compound Interactions

Bioavailability

Dosage Studied

Protein Targets (16)

Potency Measurements

Inhibition Measurements

Activation Measurements

Biological Processes (116)

Molecular Functions (69)

Ceullar Components (30)

Bioassays (94)

Research

Studies (81)

Market Indicators

Research Demand Index: 55.90

Study Types

Related Drugs (388)

Related Conditions (84)