fingolimod phosphate : A primary amino compound that is fingolimod in which one on the hydroxy groups has been converted into its dihydrogen phosphate derivative. It is the active metabolite of fingolimod. [CHeBI]
| Assay ID | Title | Year | Journal | Article |
|---|
| AID1798300 | [32P] S1P Binding Assay from Article 10.1016/j.bmc.2004.10.008: \\Asymmetric synthesis and biological evaluation of the enantiomeric isomers of the immunosuppressive FTY720-phosphate.\\ | 2005 | Bioorganic & medicinal chemistry, Jan-17, Volume: 13, Issue:2
ISSN: 0968-0896 | Asymmetric synthesis and biological evaluation of the enantiomeric isomers of the immunosuppressive FTY720-phosphate. |
| AID642466 | Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay | 2012 | Bioorganic & medicinal chemistry letters, Jan-01, Volume: 22, Issue:1
ISSN: 1464-3405 | Quinolinone-based agonists of S1P₁: use of a N-scan SAR strategy to optimize in vitro and in vivo activity. |
| AID1735818 | Agonist activity at human recombinant S1P1 expressed in CHO cell membranes assessed as stimulation of cAMP accumulation incubated for 10 mins by HTRF assay | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1735824 | Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as stimulation of ERK phosphorylation incubated for 7 mins by microplate reader analysis | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1280939 | Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay | 2016 | Journal of medicinal chemistry, Feb-11, Volume: 59, Issue:3
ISSN: 1520-4804 | Discovery of Tetrahydropyrazolopyridine as Sphingosine 1-Phosphate Receptor 3 (S1P3)-Sparing S1P1 Agonists Active at Low Oral Doses. |
| AID1719746 | Agonist activity at recombinant human S1P2 receptor expressed in Chem-1 cells assessed as calcium flux measured for 180 secs by FLIPR assay | 2021 | ACS medicinal chemistry letters, Mar-11, Volume: 12, Issue:3
ISSN: 1948-5875 | Novel Potent Selective Orally Active S1P5 Receptor Antagonists. |
| AID648579 | Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding | 2012 | European journal of medicinal chemistry, May, Volume: 51ISSN: 1768-3254 | Synthesis and evaluation of CS-2100, a potent, orally active and S1P(3)- sparing S1P(1) agonist. |
| AID1179547 | Cmax in rat at 1 mg/kg, po | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID1719749 | Agonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as calcium flux measured for 180 secs by FLIPR assay | 2021 | ACS medicinal chemistry letters, Mar-11, Volume: 12, Issue:3
ISSN: 1948-5875 | Novel Potent Selective Orally Active S1P5 Receptor Antagonists. |
| AID1432803 | Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]-GTPgammaS binding assay | 2017 | Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6
ISSN: 1464-3405 | Kinase-independent phosphoramidate S1P |
| AID596410 | Antiproliferative activity against human MDA-MB-231 cells assessed as growth inhibition after 78 hrs by WST-1 assay | 2011 | Journal of natural products, Apr-25, Volume: 74, Issue:4
ISSN: 1520-6025 | Fingolimod (FTY720): a recently approved multiple sclerosis drug based on a fungal secondary metabolite. |
| AID1271835 | Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay | 2016 | Bioorganic & medicinal chemistry letters, Jan-15, Volume: 26, Issue:2
ISSN: 1464-3405 | Late-stage optimization of a tercyclic class of S1P3-sparing, S1P1 receptor agonists. |
| AID648582 | Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding | 2012 | European journal of medicinal chemistry, May, Volume: 51ISSN: 1768-3254 | Synthesis and evaluation of CS-2100, a potent, orally active and S1P(3)- sparing S1P(1) agonist. |
| AID645092 | Binding affinity to human S1P2R | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID1735826 | Agonist activity at human recombinant S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting assay | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID240251 | Agonism of human S1P-5 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand | 2005 | Journal of medicinal chemistry, Aug-11, Volume: 48, Issue:16
ISSN: 0022-2623 | Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer. |
| AID639283 | Agonist activity at human S1P3 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay | 2012 | Bioorganic & medicinal chemistry letters, Jan-01, Volume: 22, Issue:1
ISSN: 1464-3405 | Novel immunomodulators based on an oxazolin-2-one-4-carboxamide scaffold. |
| AID1735817 | Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by radioligand competitive binding analysis relative to control | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1719748 | Agonist activity at recombinant human S1P4 receptor expressed in Chem-1 cells assessed as calcium flux measured for 180 secs by FLIPR assay | 2021 | ACS medicinal chemistry letters, Mar-11, Volume: 12, Issue:3
ISSN: 1948-5875 | Novel Potent Selective Orally Active S1P5 Receptor Antagonists. |
| AID553426 | Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes | 2011 | ACS medicinal chemistry letters, Feb-10, Volume: 2, Issue:2
ISSN: 1948-5875 | Benzofuran Derivatives as Potent, Orally Active S1P1 Receptor Agonists: A Preclinical Lead Molecule for MS. |
| AID240249 | Agonism of human S1P-3 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand | 2005 | Journal of medicinal chemistry, Aug-11, Volume: 48, Issue:16
ISSN: 0022-2623 | Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer. |
| AID648583 | Selectivity ratio of EC50 for human S1P3 receptor to EC50 for human S1P1 receptor | 2012 | European journal of medicinal chemistry, May, Volume: 51ISSN: 1768-3254 | Synthesis and evaluation of CS-2100, a potent, orally active and S1P(3)- sparing S1P(1) agonist. |
| AID648580 | Agonist activity at rat S1P3 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding | 2012 | European journal of medicinal chemistry, May, Volume: 51ISSN: 1768-3254 | Synthesis and evaluation of CS-2100, a potent, orally active and S1P(3)- sparing S1P(1) agonist. |
| AID473719 | Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID596409 | Antiproliferative activity against human MCF7 cells assessed as growth inhibition after 78 hrs by WST-1 assay | 2011 | Journal of natural products, Apr-25, Volume: 74, Issue:4
ISSN: 1520-6025 | Fingolimod (FTY720): a recently approved multiple sclerosis drug based on a fungal secondary metabolite. |
| AID473723 | Agonist activity at human S1P5 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID639282 | Agonist activity at human S1P2 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay | 2012 | Bioorganic & medicinal chemistry letters, Jan-01, Volume: 22, Issue:1
ISSN: 1464-3405 | Novel immunomodulators based on an oxazolin-2-one-4-carboxamide scaffold. |
| AID473720 | Agonist activity at human S1P2 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID473721 | Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID620822 | Agonist activity at human S1P2 receptor expressed in yeast MMY24 assessed as conversion of FDGlu to fluorescein after 24 hrs | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID1432804 | Selectivity ratio of EC50 for human S1P3 receptor to EC50 for human S1P1 receptor | 2017 | Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6
ISSN: 1464-3405 | Kinase-independent phosphoramidate S1P |
| AID620530 | Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine relative to control | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID1735816 | Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by radioligand competitive binding analysis | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1735821 | Agonist activity at human recombinant S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting assay relative to control | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1735820 | Agonist activity at human recombinant S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting assay | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID473722 | Agonist activity at human S1P4 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID1735829 | Antimigratory activity against human T cells assessed as inhibition of S1P-induced T cell migration preincubated for 10 mins followed by addition of S1P measured after 120 mins by calcein-AM dye based fluorescence analysis | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID645090 | Selectivity ratio of EC50 for rat S1P3R to EC50 for rat S1P1R | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID596412 | Antiproliferative activity against human HCT116 cells assessed as growth inhibition after 78 hrs by WST-1 assay | 2011 | Journal of natural products, Apr-25, Volume: 74, Issue:4
ISSN: 1520-6025 | Fingolimod (FTY720): a recently approved multiple sclerosis drug based on a fungal secondary metabolite. |
| AID645088 | Agonist activity at rat S1P3R expressed in CHO-K1 cells by [35S]GTPgammaS binding assay | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID1179548 | AUC (0 to 48 hrs) in rat at 1 mg/kg, po | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID620824 | Agonist activity at human S1P4 expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine relative to control | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID1735827 | Agonist activity at human recombinant S1P4 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting assay | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID473717 | Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID1735814 | Cardiotoxicity in human iPSC derived cardiomyocytes assessed as reduction in beating rate at 1 nM measured over 2 hrs by multi-electrode array relative to control | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID620529 | Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay relative to control | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID1179550 | Metabolic stability in rat hepatic microsomes assessed as parent compound remaining after 30 mins at 37 degC | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID1735828 | Agonist activity at human recombinant S1P5 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting assay | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1280940 | Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay | 2016 | Journal of medicinal chemistry, Feb-11, Volume: 59, Issue:3
ISSN: 1520-4804 | Discovery of Tetrahydropyrazolopyridine as Sphingosine 1-Phosphate Receptor 3 (S1P3)-Sparing S1P1 Agonists Active at Low Oral Doses. |
| AID620490 | Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID645086 | Agonist activity at human S1P3R expressed in CHO-K1 cells by [35S]GTPgammaS binding assay | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID639281 | Agonist activity at human S1P1 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay | 2012 | Bioorganic & medicinal chemistry letters, Jan-01, Volume: 22, Issue:1
ISSN: 1464-3405 | Novel immunomodulators based on an oxazolin-2-one-4-carboxamide scaffold. |
| AID639284 | Agonist activity at human S1P4 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay | 2012 | Bioorganic & medicinal chemistry letters, Jan-01, Volume: 22, Issue:1
ISSN: 1464-3405 | Novel immunomodulators based on an oxazolin-2-one-4-carboxamide scaffold. |
| AID662676 | Agonist activity at SIP3 receptor | 2012 | Bioorganic & medicinal chemistry letters, Jun-15, Volume: 22, Issue:12
ISSN: 1464-3405 | Identification of benzoxazole analogs as novel, S1P(3) sparing S1P(1) agonists. |
| AID645091 | Agonist activity at human S1P5R | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID1735825 | Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as stimulation of ERK phosphorylation incubated for 7 mins by microplate reader analysis relative to S1P | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID645085 | Agonist activity at human S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID1735819 | Agonist activity at human recombinant S1P1 expressed in CHO cell membranes assessed as stimulation of cAMP accumulation incubated for 10 mins by HTRF assay relative to control | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID596413 | Antiproliferative activity against human SW620 cells assessed as growth inhibition after 78 hrs by WST-1 assay | 2011 | Journal of natural products, Apr-25, Volume: 74, Issue:4
ISSN: 1520-6025 | Fingolimod (FTY720): a recently approved multiple sclerosis drug based on a fungal secondary metabolite. |
| AID240250 | Agonism of human S1P-4 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand | 2005 | Journal of medicinal chemistry, Aug-11, Volume: 48, Issue:16
ISSN: 0022-2623 | Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer. |
| AID620821 | Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID1735822 | Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1719747 | Agonist activity at recombinant human S1P3 receptor expressed in Chem-1 cells assessed as calcium flux measured for 180 secs by FLIPR assay | 2021 | ACS medicinal chemistry letters, Mar-11, Volume: 12, Issue:3
ISSN: 1948-5875 | Novel Potent Selective Orally Active S1P5 Receptor Antagonists. |
| AID620527 | Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminescence assay relative to control | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID473718 | Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay | 2010 | Bioorganic & medicinal chemistry letters, Apr-01, Volume: 20, Issue:7
ISSN: 1464-3405 | Stereochemistry-activity relationship of orally active tetralin S1P agonist prodrugs. |
| AID662677 | Agonist activity at SIP1 receptor | 2012 | Bioorganic & medicinal chemistry letters, Jun-15, Volume: 22, Issue:12
ISSN: 1464-3405 | Identification of benzoxazole analogs as novel, S1P(3) sparing S1P(1) agonists. |
| AID1296149 | Induction of internalization of C-terminal GFP-fused human S1P1 receptor expressed in CHO cell membranes after 50 mins | 2016 | Journal of medicinal chemistry, Mar-24, Volume: 59, Issue:6
ISSN: 1520-4804 | Potent and Selective Agonists of Sphingosine 1-Phosphate 1 (S1P1): Discovery and SAR of a Novel Isoxazole Based Series. |
| AID642479 | Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay relative to S1P | 2012 | Bioorganic & medicinal chemistry letters, Jan-01, Volume: 22, Issue:1
ISSN: 1464-3405 | Quinolinone-based agonists of S1P₁: use of a N-scan SAR strategy to optimize in vitro and in vivo activity. |
| AID620823 | Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID1735823 | Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis relative to control | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID620521 | Agonist activity at human S1P4 expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine | 2011 | Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19
ISSN: 1520-4804 | Discovery of a brain-penetrant S1P₃-sparing direct agonist of the S1P₁ and S1P₅ receptors efficacious at low oral dose. |
| AID240247 | Agonism of human S1P-1 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand | 2005 | Journal of medicinal chemistry, Aug-11, Volume: 48, Issue:16
ISSN: 0022-2623 | Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer. |
| AID1176592 | Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay | 2014 | ACS medicinal chemistry letters, Dec-11, Volume: 5, Issue:12
ISSN: 1948-5875 | Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor. |
| AID1271836 | Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay | 2016 | Bioorganic & medicinal chemistry letters, Jan-15, Volume: 26, Issue:2
ISSN: 1464-3405 | Late-stage optimization of a tercyclic class of S1P3-sparing, S1P1 receptor agonists. |
| AID645089 | Selectivity ratio of EC50 for human S1P3R to EC50 for human S1P1R | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID1179538 | Selectivity index, ratio of EC50 for human S1P3 receptor to EC50 for human S1P1 receptor | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID240248 | Agonism of human S1P-2 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand | 2005 | Journal of medicinal chemistry, Aug-11, Volume: 48, Issue:16
ISSN: 0022-2623 | Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer. |
| AID1735872 | Induction of remyelination in lysophosphatidylcholine-induced demyelination in wild-type CD1 mouse organotypic cerebellar slice at 0.01 to 10 nM incubated for 7 days by immunohistochemistry based three-dimensional brain cell culture assay | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1179537 | Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID648581 | Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding | 2012 | European journal of medicinal chemistry, May, Volume: 51ISSN: 1768-3254 | Synthesis and evaluation of CS-2100, a potent, orally active and S1P(3)- sparing S1P(1) agonist. |
| AID1735873 | Induction of remyelination in lysophosphatidylcholine-induced demyelination in wild-type CD1 mouse organotypic cerebellar slice assessed as myelination index at 0.01 to 10 nM incubated for 7 days by immunohistochemistry based three-dimensional brain cell | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1176593 | Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay relative to S1P | 2014 | ACS medicinal chemistry letters, Dec-11, Volume: 5, Issue:12
ISSN: 1948-5875 | Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor. |
| AID553425 | Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes | 2011 | ACS medicinal chemistry letters, Feb-10, Volume: 2, Issue:2
ISSN: 1948-5875 | Benzofuran Derivatives as Potent, Orally Active S1P1 Receptor Agonists: A Preclinical Lead Molecule for MS. |
| AID1719745 | Agonist activity at recombinant human S1P1 receptor expressed in Chem-1 cells assessed as calcium flux measured for 180 secs by FLIPR assay | 2021 | ACS medicinal chemistry letters, Mar-11, Volume: 12, Issue:3
ISSN: 1948-5875 | Novel Potent Selective Orally Active S1P5 Receptor Antagonists. |
| AID392388 | Immunomodulatory activity in C57BL/6 mouse assessed as lymphopenia at 1 mg/kg, po after 6 hrs by complete blood count analysis | 2009 | Bioorganic & medicinal chemistry letters, Jan-15, Volume: 19, Issue:2
ISSN: 1464-3405 | Synthesis and evaluation of alkoxy-phenylamides and alkoxy-phenylimidazoles as potent sphingosine-1-phosphate receptor subtype-1 agonists. |
| AID645087 | Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay | 2011 | ACS medicinal chemistry letters, May-12, Volume: 2, Issue:5
ISSN: 1948-5875 | Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. |
| AID1735815 | Cardiotoxicity in human iPSC derived cardiomyocytes assessed as reduction in beating rate at 10 nM measured over 2 hrs by multi-electrode array relative to control | 2019 | Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5
ISSN: 1520-4804 | Identification and Preclinical Pharmacology of ((1 R,3 S)-1-Amino-3-(( S)-6-(2-methoxyphenethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986166): A Differentiated Sphingosine-1-phosphate Receptor 1 (S1P |
| AID1432802 | Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]-GTPgammaS binding assay | 2017 | Bioorganic & medicinal chemistry letters, 03-15, Volume: 27, Issue:6
ISSN: 1464-3405 | Kinase-independent phosphoramidate S1P |
| AID596411 | Antiproliferative activity against human SK-BR-3 cells assessed as growth inhibition after 78 hrs by WST-1 assay | 2011 | Journal of natural products, Apr-25, Volume: 74, Issue:4
ISSN: 1520-6025 | Fingolimod (FTY720): a recently approved multiple sclerosis drug based on a fungal secondary metabolite. |
| AID1179549 | Half life in rat at 1 mg/kg, po | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID1280938 | Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay | 2016 | Journal of medicinal chemistry, Feb-11, Volume: 59, Issue:3
ISSN: 1520-4804 | Discovery of Tetrahydropyrazolopyridine as Sphingosine 1-Phosphate Receptor 3 (S1P3)-Sparing S1P1 Agonists Active at Low Oral Doses. |
| AID1179536 | Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay | 2014 | Bioorganic & medicinal chemistry, Aug-01, Volume: 22, Issue:15
ISSN: 1464-3391 | Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P₁ agonists. |
| AID1346205 | Human S1P3 receptor (Lysophospholipid (S1P) receptors) | 2006 | Chemistry & biology, Nov, Volume: 13, Issue:11
ISSN: 1074-5521 | A monoselective sphingosine-1-phosphate receptor-1 agonist prevents allograft rejection in a stringent rat heart transplantation model. |
| AID1346170 | Human S1P1 receptor (Lysophospholipid (S1P) receptors) | 2006 | Chemistry & biology, Nov, Volume: 13, Issue:11
ISSN: 1074-5521 | A monoselective sphingosine-1-phosphate receptor-1 agonist prevents allograft rejection in a stringent rat heart transplantation model. |
| AID1346236 | Human S1P2 receptor (Lysophospholipid (S1P) receptors) | 2015 | Molecular pharmacology, Jun, Volume: 87, Issue:6
ISSN: 1521-0111 | FTY720 Phosphate Activates Sphingosine-1-Phosphate Receptor 2 and Selectively Couples to Gα12/13/Rho/ROCK to Induce Myofibroblast Contraction. |
| AID1346242 | Human S1P5 receptor (Lysophospholipid (S1P) receptors) | 2004 | The Journal of pharmacology and experimental therapeutics, May, Volume: 309, Issue:2
ISSN: 0022-3565 | Immune cell regulation and cardiovascular effects of sphingosine 1-phosphate receptor agonists in rodents are mediated via distinct receptor subtypes. |
| AID1346185 | Mouse S1P4 receptor (Lysophospholipid (S1P) receptors) | 2008 | The Journal of pharmacology and experimental therapeutics, Jan, Volume: 324, Issue:1
ISSN: 1521-0103 | A novel sphingosine 1-phosphate receptor agonist, 2-amino-2-propanediol hydrochloride (KRP-203), regulates chronic colitis in interleukin-10 gene-deficient mice. |
| AID1346162 | Human S1P4 receptor (Lysophospholipid (S1P) receptors) | 2004 | The Journal of pharmacology and experimental therapeutics, May, Volume: 309, Issue:2
ISSN: 0022-3565 | Immune cell regulation and cardiovascular effects of sphingosine 1-phosphate receptor agonists in rodents are mediated via distinct receptor subtypes. |
| AID1346162 | Human S1P4 receptor (Lysophospholipid (S1P) receptors) | 2014 | PloS one, , Volume: 9, Issue:10
ISSN: 1932-6203 | ASP4058, a novel agonist for sphingosine 1-phosphate receptors 1 and 5, ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile. |
| AID1346190 | Mouse S1P1 receptor (Lysophospholipid (S1P) receptors) | 2008 | The Journal of pharmacology and experimental therapeutics, Jan, Volume: 324, Issue:1
ISSN: 1521-0103 | A novel sphingosine 1-phosphate receptor agonist, 2-amino-2-propanediol hydrochloride (KRP-203), regulates chronic colitis in interleukin-10 gene-deficient mice. |
| AID1346242 | Human S1P5 receptor (Lysophospholipid (S1P) receptors) | 2006 | Chemistry & biology, Nov, Volume: 13, Issue:11
ISSN: 1074-5521 | A monoselective sphingosine-1-phosphate receptor-1 agonist prevents allograft rejection in a stringent rat heart transplantation model. |
| AID1346162 | Human S1P4 receptor (Lysophospholipid (S1P) receptors) | 2006 | Chemistry & biology, Nov, Volume: 13, Issue:11
ISSN: 1074-5521 | A monoselective sphingosine-1-phosphate receptor-1 agonist prevents allograft rejection in a stringent rat heart transplantation model. |
| AID1346170 | Human S1P1 receptor (Lysophospholipid (S1P) receptors) | 2007 | Regulatory peptides, Feb-01, Volume: 138, Issue:2-3
ISSN: 0167-0115 | Neither intravenous nor intracerebroventricular administration of obestatin affects the secretion of GH, PRL, TSH and ACTH in rats. |
| AID1346242 | Human S1P5 receptor (Lysophospholipid (S1P) receptors) | 2002 | The Journal of biological chemistry, Jun-14, Volume: 277, Issue:24
ISSN: 0021-9258 | The immune modulator FTY720 targets sphingosine 1-phosphate receptors. |
| AID1346205 | Human S1P3 receptor (Lysophospholipid (S1P) receptors) | 2004 | The Journal of pharmacology and experimental therapeutics, May, Volume: 309, Issue:2
ISSN: 0022-3565 | Immune cell regulation and cardiovascular effects of sphingosine 1-phosphate receptor agonists in rodents are mediated via distinct receptor subtypes. |
| AID1346170 | Human S1P1 receptor (Lysophospholipid (S1P) receptors) | 2004 | The Journal of pharmacology and experimental therapeutics, May, Volume: 309, Issue:2
ISSN: 0022-3565 | Immune cell regulation and cardiovascular effects of sphingosine 1-phosphate receptor agonists in rodents are mediated via distinct receptor subtypes. |
| AID1346185 | Mouse S1P4 receptor (Lysophospholipid (S1P) receptors) | 2002 | The Journal of biological chemistry, Jun-14, Volume: 277, Issue:24
ISSN: 0021-9258 | The immune modulator FTY720 targets sphingosine 1-phosphate receptors. |
| AID1346162 | Human S1P4 receptor (Lysophospholipid (S1P) receptors) | 2004 | The Journal of biological chemistry, Apr-02, Volume: 279, Issue:14
ISSN: 0021-9258 | Sphingosine 1-phosphate (S1P) receptor subtypes S1P1 and S1P3, respectively, regulate lymphocyte recirculation and heart rate. |
| AID1346190 | Mouse S1P1 receptor (Lysophospholipid (S1P) receptors) | 2002 | The Journal of biological chemistry, Jun-14, Volume: 277, Issue:24
ISSN: 0021-9258 | The immune modulator FTY720 targets sphingosine 1-phosphate receptors. |
| AID1346205 | Human S1P3 receptor (Lysophospholipid (S1P) receptors) | 2002 | The Journal of biological chemistry, Jun-14, Volume: 277, Issue:24
ISSN: 0021-9258 | The immune modulator FTY720 targets sphingosine 1-phosphate receptors. |
| AID1346170 | Human S1P1 receptor (Lysophospholipid (S1P) receptors) | 2002 | The Journal of biological chemistry, Jun-14, Volume: 277, Issue:24
ISSN: 0021-9258 | The immune modulator FTY720 targets sphingosine 1-phosphate receptors. |
| AID1901410 | Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method | 2022 | Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4
ISSN: 1520-4804 | Discovery of Novel Sphingosine-1-Phosphate-1 Receptor Agonists for the Treatment of Multiple Sclerosis. |
| AID1300066 | Agonist activity at human S1P1 receptor by GTPgammaS binding assay | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1062172 | Agonist activity at S1P3R (unknown origin) assessed as [33P] binding activity | 2013 | ACS medicinal chemistry letters, Oct-10, Volume: 4, Issue:10
ISSN: 1948-5875 | Discovery of Clinical Candidate GSK1842799 As a Selective S1P1 Receptor Agonist (Prodrug) for Multiple Sclerosis. |
| AID1730771 | Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount scintillation counting method relative to control | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID11287 | Volume of distribution was determined in rat at a dose of 1 mpk i.v. | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID1300102 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by HTRF analysis relative to S1P | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1730777 | Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as stimulation of ERK phosphorylation incubated for 7 mins by microplate reader analysis relative to S1P | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1300068 | Agonist activity at human S1P3 receptor by GTPgammaS binding assay | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID284811 | Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1300103 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as ERK phosphorylation after 7 mins by alphaLISA relative to S1P | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1422499 | Inhibition of HDAC in MEF assessed as increase in histone H3 acetylation at 10 to 20 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID282271 | Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells | 2004 | Journal of medicinal chemistry, Dec-30, Volume: 47, Issue:27
ISSN: 0022-2623 | A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. |
| AID1185979 | Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1300070 | Agonist activity at human S1P5 receptor by GTPgammaS binding assay | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID240213 | Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1203749 | In vivo inhibition of S1P1 receptor in mouse assessed as peripheral blood B cells at 1.25 mg/kg, ip after 24 hrs by flow cytometric analysis (Rvb = 4.72 +/- 0.53 10'6/ml) | 2015 | Journal of medicinal chemistry, Apr-23, Volume: 58, Issue:8
ISSN: 1520-4804 | Synthesis and evaluation of fluorinated fingolimod (FTY720) analogues for sphingosine-1-phosphate receptor molecular imaging by positron emission tomography. |
| AID1422502 | Inhibition of HDAC in MEF assessed as increase in histone H3K18 acetylation at 5 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID475241 | Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization | 2010 | Journal of medicinal chemistry, Apr-22, Volume: 53, Issue:8
ISSN: 1520-4804 | Removal of sphingosine 1-phosphate receptor-3 (S1P(3)) agonism is essential, but inadequate to obtain immunomodulating 2-aminopropane-1,3-diol S1P(1) agonists with reduced effect on heart rate. |
| AID240451 | Maximal efficacy against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1185982 | Cmax in Sprague-Dawley rat at 3 mg/kg, po | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1300063 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by HTRF analysis | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1730773 | Agonist activity at recombinant human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting method relative to control | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID284809 | Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1300104 | Agonist activity at human S1P1 receptor expressed in CHO cells co-expressing GFP assessed as cellular internalization after 45 mins by Hoechst assay relative to 2-((3R)-1-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl) | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID282268 | Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells | 2004 | Journal of medicinal chemistry, Dec-30, Volume: 47, Issue:27
ISSN: 0022-2623 | A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. |
| AID284818 | Efficacy at human S1P5 receptor expressed in HEK293T cells relative to S1P | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1422504 | Inhibition of HDAC in MEF assessed as increase in histone H4K5 acetylation at 5 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID11210 | Clearance rate was determined in rat at a dose of 1 mpk i.v. | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID1300116 | Reduction of blood lymphocyte level in BALB/c mouse administered through oral gavage after 24 hrs by hematology analysis | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1901409 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method | 2022 | Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4
ISSN: 1520-4804 | Discovery of Novel Sphingosine-1-Phosphate-1 Receptor Agonists for the Treatment of Multiple Sclerosis. |
| AID282269 | Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells | 2004 | Journal of medicinal chemistry, Dec-30, Volume: 47, Issue:27
ISSN: 0022-2623 | A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. |
| AID1062173 | Agonist activity at S1P1R (unknown origin) assessed as [33P] binding activity | 2013 | ACS medicinal chemistry letters, Oct-10, Volume: 4, Issue:10
ISSN: 1948-5875 | Discovery of Clinical Candidate GSK1842799 As a Selective S1P1 Receptor Agonist (Prodrug) for Multiple Sclerosis. |
| AID204174 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID1300100 | Toxicity in human-inducible pluripotent stem cell-derived Cardiomyocyte assessed as reduction in cardiomyocyte beating at 0.1 nM after 2 hrs | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID240287 | Effective concentration against sphingosine 1-phosphate receptor 2 determined by a [c-35S]-GTP binding assay; no agonist activity | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1422510 | Inhibition of HDAC in MEF assessed as increase in histone H4K5 acetylation at 10 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID475240 | Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization | 2010 | Journal of medicinal chemistry, Apr-22, Volume: 53, Issue:8
ISSN: 1520-4804 | Removal of sphingosine 1-phosphate receptor-3 (S1P(3)) agonism is essential, but inadequate to obtain immunomodulating 2-aminopropane-1,3-diol S1P(1) agonists with reduced effect on heart rate. |
| AID284812 | Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1422509 | Inhibition of HDAC in MEF assessed as increase in histone H3 acetylation at 6.1 uM after 24 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID284815 | Efficacy at human S1P2 receptor expressed in HEK293T cells relative to S1P | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID284813 | Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1422505 | Inhibition of HDAC in MEF assessed as increase in histone H4K8 acetylation at 5 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID1300064 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as ERK phosphorylation after 7 mins by alphaLISA | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID240215 | Effective concentration against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1730781 | Antimigratory activity against human T cells assessed as inhibition of S1P-induced T cell migration preincubated for 10 mins followed by addition of S1P measured after 120 mins by calcein-AM dye based fluorescence analysis | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1422506 | Inhibition of HDAC in MEF assessed as increase in histone H4 acetylation at 5 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID282274 | Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay | 2004 | Journal of medicinal chemistry, Dec-30, Volume: 47, Issue:27
ISSN: 0022-2623 | A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. |
| AID1203750 | In vivo inhibition of S1P1 receptor in mouse assessed as reduction of peripheral blood CD8+ cells at 1.25 mg/kg, ip after 24 hrs by flow cytometric analysis relative to control | 2015 | Journal of medicinal chemistry, Apr-23, Volume: 58, Issue:8
ISSN: 1520-4804 | Synthesis and evaluation of fluorinated fingolimod (FTY720) analogues for sphingosine-1-phosphate receptor molecular imaging by positron emission tomography. |
| AID1264634 | Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding assay | 2015 | Journal of medicinal chemistry, Dec-10, Volume: 58, Issue:23
ISSN: 1520-4804 | Discovery of A-971432, An Orally Bioavailable Selective Sphingosine-1-Phosphate Receptor 5 (S1P5) Agonist for the Potential Treatment of Neurodegenerative Disorders. |
| AID284814 | Efficacy at human S1P1 receptor expressed in HEK293T cells relative to S1P | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1203748 | In vivo inhibition of S1P1 receptor in mouse assessed as peripheral blood CD8+ cells at 1.25 mg/kg, ip after 24 hrs by flow cytometric analysis (Rvb = 0.48 +/- 0.05 10'6/ml) | 2015 | Journal of medicinal chemistry, Apr-23, Volume: 58, Issue:8
ISSN: 1520-4804 | Synthesis and evaluation of fluorinated fingolimod (FTY720) analogues for sphingosine-1-phosphate receptor molecular imaging by positron emission tomography. |
| AID284817 | Efficacy at human S1P4 receptor expressed in HEK293T cells relative to S1P | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID240449 | Maximal efficacy against sphingosine 1-phosphate receptor 2 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1185983 | Tmax in Sprague-Dawley rat at 3 mg/kg, po | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1668169 | Agonist activity at S1PR3 (unknown origin) by HTRF assay | 2020 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 30, Issue:11
ISSN: 1464-3405 | S1P |
| AID204037 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID284810 | Activity at human S1P2 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID1730776 | Agonist activity at human recombinant S1P1 expressed in CHO cells assessed as stimulation of ERK phosphorylation incubated for 7 mins by microplate reader analysis | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1422498 | Inhibition of HDAC in mouse FL5.12 cells assessed as increase in histone H3 acetylation at 10 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID1668170 | Ratio of EC50 for S1PR3 (unknown origin) to EC50 for S1PR1 (unknown origin) | 2020 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 30, Issue:11
ISSN: 1464-3405 | S1P |
| AID1203747 | In vivo inhibition of S1P1 receptor in mouse assessed as peripheral blood WBC at 1.25 mg/kg, ip after 24 hrs by flow cytometric analysis (Rvb = 8.94 +/- 0.59 10'6/ml) | 2015 | Journal of medicinal chemistry, Apr-23, Volume: 58, Issue:8
ISSN: 1520-4804 | Synthesis and evaluation of fluorinated fingolimod (FTY720) analogues for sphingosine-1-phosphate receptor molecular imaging by positron emission tomography. |
| AID1300062 | Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1185984 | Half life in Sprague-Dawley rat at 3 mg/kg, po | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID240450 | Maximal efficacy against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1184691 | Agonist activity at S1P receptor in human C4-2B cells assessed as increase in proliferation at 100 nM after 24 hrs by [3H]-thymidine incorporation assay | 2014 | Bioorganic & medicinal chemistry, Sep-01, Volume: 22, Issue:17
ISSN: 1464-3391 | Synthesis of fluorinated agonist of sphingosine-1-phosphate receptor 1. |
| AID1300065 | Agonist activity at human S1P1 receptor expressed in CHO cells co-expressing GFP assessed as cellular internalization after 45 mins by Hoechst assay | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID282267 | Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells | 2004 | Journal of medicinal chemistry, Dec-30, Volume: 47, Issue:27
ISSN: 0022-2623 | A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. |
| AID1730772 | Agonist activity at recombinant human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting method | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID240452 | Maximal efficacy against sphingosine 1-phosphate receptor 5 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID132579 | Immunosuppressive efficacy for peripheral blood lymphocyte lowering (PLL) in mouse expressed intravenous ED50 | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID282270 | Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells | 2004 | Journal of medicinal chemistry, Dec-30, Volume: 47, Issue:27
ISSN: 0022-2623 | A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. |
| AID1185986 | Apparent oral clearance in Sprague-Dawley rat at 3 mg/kg, po | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1300099 | Toxicity in human-inducible pluripotent stem cell-derived Cardiomyocyte assessed as reduction in cardiomyocyte beating after 2 hrs | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1185987 | Apparent volume of distribution in steady state in Sprague-Dawley rat at 3 mg/kg, po | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1184690 | Agonist activity at S1P receptor in human PC3 cells assessed as increase in proliferation at 100 nM after 24 hrs by [3H]-thymidine incorporation assay | 2014 | Bioorganic & medicinal chemistry, Sep-01, Volume: 22, Issue:17
ISSN: 1464-3391 | Synthesis of fluorinated agonist of sphingosine-1-phosphate receptor 1. |
| AID1422507 | Inhibition of HDAC in MEF assessed as increase in histone H3K9 acetylation at 6.1 uM after 24 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID1422508 | Inhibition of HDAC in MEF assessed as increase in histone H3K18 acetylation at 6.1 uM after 24 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID12879 | Half-life was determined in rat at a dose of 1 mpk i.v. | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID240202 | Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID204055 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID1901408 | Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method | 2022 | Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4
ISSN: 1520-4804 | Discovery of Novel Sphingosine-1-Phosphate-1 Receptor Agonists for the Treatment of Multiple Sclerosis. |
| AID1730770 | Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount scintillation counting method | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1730779 | Agonist activity at recombinant human S1P4 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting method | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1300092 | Toxicity in guinea pig heart assessed as reduction in ventricular rate at 1 nM after 10 mins by ECG analysis | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1422511 | Inhibition of HDAC in MEF assessed as increase in histone H4 acetylation at 10 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID1422522 | Inhibition of HDAC (unknown origin) at 5 uM | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID240447 | Maximal efficacy against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1422501 | Inhibition of HDAC in MEF assessed as increase in histone H3K9 acetylation at 5 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID1300093 | Toxicity in guinea pig heart assessed as third degree AV block at 1 nM after 10 mins by ECG analysis | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1730778 | Agonist activity at recombinant human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting method | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1422503 | Inhibition of HDAC in MEF assessed as increase in histone H3 acetylation at 5 uM after 6 hrs by Western blot analysis | 2018 | European journal of medicinal chemistry, Nov-05, Volume: 159ISSN: 1768-3254 | In search of constrained FTY720 and phytosphingosine analogs as dual acting anticancer agents targeting metabolic and epigenetic pathways. |
| AID1264633 | Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by GTPgammaS binding assay | 2015 | Journal of medicinal chemistry, Dec-10, Volume: 58, Issue:23
ISSN: 1520-4804 | Discovery of A-971432, An Orally Bioavailable Selective Sphingosine-1-Phosphate Receptor 5 (S1P5) Agonist for the Potential Treatment of Neurodegenerative Disorders. |
| AID1730774 | Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1730780 | Agonist activity at recombinant human S1P5 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting method | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| AID1062171 | Selectivity ratio for S1P3R (unknown origin) to S1P1R (unknown origin) | 2013 | ACS medicinal chemistry letters, Oct-10, Volume: 4, Issue:10
ISSN: 1948-5875 | Discovery of Clinical Candidate GSK1842799 As a Selective S1P1 Receptor Agonist (Prodrug) for Multiple Sclerosis. |
| AID240214 | Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay | 2005 | Bioorganic & medicinal chemistry letters, Aug-01, Volume: 15, Issue:15
ISSN: 0960-894X | Synthesis of 4(5)-phenylimidazole-based analogues of sphingosine-1-phosphate and FTY720: discovery of potent S1P1 receptor agonists. |
| AID1185980 | Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1300101 | Toxicity in human-inducible pluripotent stem cell-derived Cardiomyocyte assessed as reduction in cardiomyocyte beating at 1 nM after 2 hrs | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID1668168 | Agonist activity at S1P1 (unknown origin) by HTRF assay | 2020 | Bioorganic & medicinal chemistry letters, 06-01, Volume: 30, Issue:11
ISSN: 1464-3405 | S1P |
| AID1185985 | AUC (0 to t) in Sprague-Dawley rat at 3 mg/kg, po | 2014 | European journal of medicinal chemistry, Oct-06, Volume: 85ISSN: 1768-3254 | Discovery of oxazole and triazole derivatives as potent and selective S1P(1) agonists through pharmacophore-guided design. |
| AID1300069 | Agonist activity at human S1P4 receptor by GTPgammaS binding assay | 2016 | ACS medicinal chemistry letters, Mar-10, Volume: 7, Issue:3
ISSN: 1948-5875 | Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. |
| AID475243 | Toxicity in iv dosed Sprague-Dawley rat assessed as reduction in heart rate | 2010 | Journal of medicinal chemistry, Apr-22, Volume: 53, Issue:8
ISSN: 1520-4804 | Removal of sphingosine 1-phosphate receptor-3 (S1P(3)) agonism is essential, but inadequate to obtain immunomodulating 2-aminopropane-1,3-diol S1P(1) agonists with reduced effect on heart rate. |
| AID284816 | Efficacy at human S1P3 receptor expressed in HEK293T cells relative to S1P | 2007 | Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2
ISSN: 0968-0896 | Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. |
| AID204054 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes | 2004 | Bioorganic & medicinal chemistry letters, Jun-21, Volume: 14, Issue:12
ISSN: 0960-894X | Potent S1P receptor agonists replicate the pharmacologic actions of the novel immune modulator FTY720. |
| AID1730775 | Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis relative to control | 2021 | Journal of medicinal chemistry, 02-11, Volume: 64, Issue:3
ISSN: 1520-4804 | Bicyclic Ligand-Biased Agonists of S1P |
| Substance | Studies | Classes | Roles | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| protocatechuic acid | | catechols;
dihydroxybenzoic acid | antineoplastic agent;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
human xenobiotic metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminolevulinic acid | | 4-oxo monocarboxylic acid;
amino acid zwitterion;
delta-amino acid | antineoplastic agent;
dermatologic drug;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite;
prodrug;
Saccharomyces cerevisiae metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gallic acid | | trihydroxybenzoic acid | antineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| perillic acid | | alpha,beta-unsaturated monocarboxylic acid;
cyclohexenecarboxylic acid | antineoplastic agent;
human metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pk 11195 | | aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 173074 | | aromatic amine;
biaryl;
dimethoxybenzene;
pyridopyrimidine;
tertiary amino compound;
ureas | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminopropionitrile | | aminopropionitrile | antineoplastic agent;
antirheumatic drug;
collagen cross-linking inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(n,n-hexamethylene)amiloride | | aromatic amine;
azepanes;
guanidines;
monocarboxylic acid amide;
organochlorine compound;
pyrazines | antineoplastic agent;
apoptosis inducer;
odorant receptor antagonist;
sodium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7,8-dihydroxyflavone | | dihydroxyflavone | antidepressant;
antineoplastic agent;
antioxidant;
plant metabolite;
tropomyosin-related kinase B receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 48-8071 | | aromatic ether;
aromatic ketone;
bromobenzenes;
monofluorobenzenes;
olefinic compound;
tertiary amino compound | antineoplastic agent;
EC 5.4.99.7 (lanosterol synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rtki cpd | | aromatic ether;
monochlorobenzenes;
quinazolines | antineoplastic agent;
antiviral agent;
epidermal growth factor receptor antagonist;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alfuzosin | | monocarboxylic acid amide;
quinazolines;
tetrahydrofuranol | alpha-adrenergic antagonist;
antihypertensive agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| am 251 | | amidopiperidine;
carbohydrazide;
dichlorobenzene;
organoiodine compound;
pyrazoles | antidepressant;
antineoplastic agent;
apoptosis inducer;
CB1 receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| am 580 | | amidobenzoic acid;
tetralins | antineoplastic agent;
retinoic acid receptor alpha/beta agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminoglutethimide | | dicarboximide;
piperidones;
substituted aniline | adrenergic agent;
anticonvulsant;
antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amsacrine | | acridines;
aromatic ether;
sulfonamide | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anastrozole | | nitrile;
triazoles | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azathioprine | | aryl sulfide;
C-nitro compound;
imidazoles;
thiopurine | antimetabolite;
antineoplastic agent;
carcinogenic agent;
DNA synthesis inhibitor;
hepatotoxic agent;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azelaic acid | | alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid | antibacterial agent;
antineoplastic agent;
dermatologic drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| berberine | | alkaloid antibiotic;
berberine alkaloid;
botanical anti-fungal agent;
organic heteropentacyclic compound | antilipemic drug;
antineoplastic agent;
antioxidant;
EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor;
EC 1.21.3.3 (reticuline oxidase) inhibitor;
EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.11.10 (IkappaB kinase) inhibitor;
EC 3.1.1.4 (phospholipase A2) inhibitor;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
geroprotector;
hypoglycemic agent;
metabolite;
potassium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| buformin | | biguanides | antineoplastic agent;
antiviral agent;
geroprotector;
hypoglycemic agent;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| busulfan | | methanesulfonate ester | alkylating agent;
antineoplastic agent;
carcinogenic agent;
insect sterilant;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camostat | | benzoate ester;
carboxylic ester;
diester;
guanidines;
tertiary carboxamide | anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carmustine | | N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cgs 15943 | | aromatic amine;
biaryl;
furans;
organochlorine compound;
primary amino compound;
quinazolines;
triazoloquinazoline | adenosine A1 receptor antagonist;
adenosine A2A receptor antagonist;
antineoplastic agent;
central nervous system stimulant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chelerythrine | | benzophenanthridine alkaloid;
organic cation | antibacterial agent;
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlorambucil | | aromatic amine;
monocarboxylic acid;
nitrogen mustard;
organochlorine compound;
tertiary amino compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
drug allergen;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ci 994 | | acetamides;
benzamides;
substituted aniline | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ciglitazone | | aromatic ether;
thiazolidinone | antineoplastic agent;
insulin-sensitizing drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cl 387785 | | bromobenzenes;
quinazolines;
secondary carboxamide;
ynamide | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clioquinol | | monohydroxyquinoline;
organochlorine compound;
organoiodine compound | antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
antiprotozoal drug;
chelator;
copper chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clofibric acid | | aromatic ether;
monocarboxylic acid;
monochlorobenzenes | anticholesteremic drug;
antilipemic drug;
antineoplastic agent;
herbicide;
marine xenobiotic metabolite;
PPARalpha agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dacarbazine | | imidazoles;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent;
carcinogenic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dequalinium | | quinolinium ion | antifungal agent;
antineoplastic agent;
antiseptic drug;
mitochondrial NADH:ubiquinone reductase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,3'-diindolylmethane | | indoles | antineoplastic agent;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| disulfiram | | organic disulfide;
organosulfur acaricide | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
EC 3.1.1.1 (carboxylesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
ferroptosis inducer;
fungicide;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| doxazosin | | aromatic amine;
benzodioxine;
monocarboxylic acid amide;
N-acylpiperazine;
N-arylpiperazine;
quinazolines | alpha-adrenergic antagonist;
antihyperplasia drug;
antihypertensive agent;
antineoplastic agent;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ebselen | | benzoselenazole | anti-inflammatory drug;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 3.5.4.1 (cytosine deaminase) inhibitor;
EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor;
enzyme mimic;
ferroptosis inhibitor;
genotoxin;
hepatoprotective agent;
neuroprotective agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ellipticine | | indole alkaloid;
organic heterotetracyclic compound;
organonitrogen heterocyclic compound;
polycyclic heteroarene | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| embelin | | dihydroxy-1,4-benzoquinones | antimicrobial agent;
antineoplastic agent;
hepatitis C protease inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emodin | | trihydroxyanthraquinone | antineoplastic agent;
laxative;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etanidazole | | C-nitro compound;
imidazoles;
monocarboxylic acid amide | alkylating agent;
antineoplastic agent;
prodrug;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etidronate | | 1,1-bis(phosphonic acid) | antineoplastic agent;
bone density conservation agent;
chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fluorouracil | | nucleobase analogue;
organofluorine compound | antimetabolite;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
radiosensitizing agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flutamide | | (trifluoromethyl)benzenes;
monocarboxylic acid amide | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| miltefosine | | phosphocholines;
phospholipid | anti-inflammatory agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
apoptosis inducer;
immunomodulator;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-thujaplicin | | cyclic ketone;
enol;
monoterpenoid | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiplasmodial drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydroxyurea | | one-carbon compound;
ureas | antimetabolite;
antimitotic;
antineoplastic agent;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
genotoxin;
immunomodulator;
radical scavenger;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ifosfamide | | ifosfamides | alkylating agent;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| indole-3-carbinol | | indolyl alcohol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-lapachone | | benzochromenone;
orthoquinones | anti-inflammatory agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leflunomide | | (trifluoromethyl)benzenes;
isoxazoles;
monocarboxylic acid amide | antineoplastic agent;
antiparasitic agent;
EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
hepatotoxic agent;
immunosuppressive agent;
non-steroidal anti-inflammatory drug;
prodrug;
pyrimidine synthesis inhibitor;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| letrozole | | nitrile;
triazoles | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lomustine | | N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-anilino-5,8-quinolinedione | | aminoquinoline;
aromatic amine;
p-quinones;
quinolone | antineoplastic agent;
EC 4.6.1.2 (guanylate cyclase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide | | benzamides;
hydroxamic acid;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| meclofenamic acid | | aminobenzoic acid;
organochlorine compound;
secondary amino compound | analgesic;
anticonvulsant;
antineoplastic agent;
antipyretic;
antirheumatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vitamin k 3 | | 1,4-naphthoquinones;
vitamin K | angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methoxsalen | | aromatic ether;
psoralens | antineoplastic agent;
cross-linking reagent;
dermatologic drug;
photosensitizing agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nocodazole | | aromatic ketone;
benzimidazoles;
carbamate ester;
thiophenes | antimitotic;
antineoplastic agent;
microtubule-destabilising agent;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| midazolam | | imidazobenzodiazepine;
monofluorobenzenes;
organochlorine compound | anticonvulsant;
antineoplastic agent;
anxiolytic drug;
apoptosis inducer;
central nervous system depressant;
GABAA receptor agonist;
general anaesthetic;
muscle relaxant;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitoxantrone | | dihydroxyanthraquinone | analgesic;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| entinostat | | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(1), n(12)-diethylspermine | | polyazaalkane;
secondary amino compound;
substituted spermine;
tetramine | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nilutamide | | (trifluoromethyl)benzenes;
C-nitro compound;
imidazolidinone | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nortriptyline | | organic tricyclic compound;
secondary amine | adrenergic uptake inhibitor;
analgesic;
antidepressant;
antineoplastic agent;
apoptosis inducer;
drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide | | aromatic ether;
C-nitro compound;
sulfonamide | antineoplastic agent;
cyclooxygenase 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxyphenbutazone | | phenols;
pyrazolidines | antimicrobial agent;
antineoplastic agent;
antipyretic;
drug metabolite;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 158780 | | aromatic amine;
bromobenzenes;
diamine;
pyridopyrimidine;
secondary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-phenylbutyric acid | | monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxophenylarsine | | arsine oxides | antineoplastic agent;
apoptosis inducer;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phloretin | | dihydrochalcones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pipobroman | | N-acylpiperazine;
organobromine compound;
tertiary carboxamide | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pj-34 | | phenanthridines;
secondary carboxamide;
tertiary amino compound | angiogenesis inhibitor;
anti-inflammatory agent;
antiatherosclerotic agent;
antineoplastic agent;
apoptosis inducer;
cardioprotective agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| procarbazine | | benzamides;
hydrazines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salicylsalicylic acid | | benzoate ester;
benzoic acids;
phenols;
salicylates | antineoplastic agent;
antirheumatic drug;
EC 3.5.2.6 (beta-lactamase) inhibitor;
hypoglycemic agent;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| semustine | | N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent;
carcinogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| imatinib | | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| streptonigrin | | pyridines;
quinolone | antimicrobial agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| SU6656 | | oxindoles;
sulfonamide | antineoplastic agent;
Aurora kinase inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vorinostat | | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulforaphane | | isothiocyanate;
sulfoxide | antineoplastic agent;
antioxidant;
EC 3.5.1.98 (histone deacetylase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| suramin | | naphthalenesulfonic acid;
phenylureas;
secondary carboxamide | angiogenesis inhibitor;
antinematodal drug;
antineoplastic agent;
apoptosis inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
GABA antagonist;
GABA-gated chloride channel antagonist;
purinergic receptor P2 antagonist;
ryanodine receptor agonist;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| temozolomide | | imidazotetrazine;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| terazosin | | furans;
piperazines;
primary amino compound;
quinazolines | alpha-adrenergic antagonist;
antihypertensive agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,2'-thiodiethanol | | aliphatic sulfide;
diol | antineoplastic agent;
antioxidant;
metabolite;
solvent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tilorone | | aromatic ether;
diether;
fluoren-9-ones;
tertiary amino compound | anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
interferon inducer;
nicotinic acetylcholine receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| troglitazone | | chromanes;
thiazolidinone | anticoagulant;
anticonvulsant;
antineoplastic agent;
antioxidant;
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
ferroptosis inhibitor;
hypoglycemic agent;
platelet aggregation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole | | aromatic primary alcohol;
furans;
indazoles | antineoplastic agent;
apoptosis inducer;
platelet aggregation inhibitor;
soluble guanylate cyclase activator;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitomycin | | mitomycin | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prednisolone | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
drug metabolite;
environmental contaminant;
immunosuppressive agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| floxuridine | | nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prednisone | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| estrone | | 17-oxo steroid;
3-hydroxy steroid;
phenolic steroid;
phenols | antineoplastic agent;
bone density conservation agent;
estrogen;
human metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azauridine | | N-glycosyl-1,2,4-triazine | antimetabolite;
antineoplastic agent;
drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mechlorethamine hydrochloride | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| allyl isothiocyanate | | alkenyl isothiocyanate;
isothiocyanate | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincristine | | acetate ester;
formamides;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent;
drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyltestosterone | | 17beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
enone | anabolic agent;
androgen;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dromostanolone | | 17beta-hydroxy steroid;
3-oxo-5alpha-steroid;
anabolic androgenic steroid | anabolic agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromodeoxyuridine | | pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tributyrin | | butyrate ester;
triglyceride | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug;
protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethyl methanesulfonate | | methanesulfonate ester | alkylating agent;
antineoplastic agent;
carcinogenic agent;
genotoxin;
mutagen;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triaziquone | | 1,4-benzoquinones;
aziridines | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tubercidin | | antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
ribonucleoside | antimetabolite;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cytarabine | | beta-D-arabinoside;
monosaccharide derivative;
pyrimidine nucleoside | antimetabolite;
antineoplastic agent;
antiviral agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trifluridine | | nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
EC 2.1.1.45 (thymidylate synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| medroxyprogesterone acetate | | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
corticosteroid;
steroid ester | adjuvant;
androgen;
antineoplastic agent;
antioxidant;
female contraceptive drug;
inhibitor;
progestin;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fluoxymesterone | | 11beta-hydroxy steroid;
17beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
anabolic androgenic steroid;
fluorinated steroid | anabolic agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rotenone | | organic heteropentacyclic compound;
rotenones | antineoplastic agent;
metabolite;
mitochondrial NADH:ubiquinone reductase inhibitor;
phytogenic insecticide;
piscicide;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acetopyrrothine | | acetamides;
dithiolopyrrolone antibiotic | angiogenesis inhibitor;
antibacterial agent;
antifungal agent;
antineoplastic agent;
bacterial metabolite;
chelator;
EC 2.7.7.6 (RNA polymerase) inhibitor;
marine metabolite;
protein synthesis inhibitor;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenformin | | biguanides | antineoplastic agent;
geroprotector;
hypoglycemic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dibenzoylmethane | | aromatic ketone;
beta-diketone | antimutagen;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| suramin sodium | | organic sodium salt | angiogenesis inhibitor;
antinematodal drug;
antineoplastic agent;
apoptosis inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
GABA antagonist;
GABA-gated chloride channel antagonist;
purinergic receptor P2 antagonist;
ryanodine receptor agonist;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrazolanthrone | | anthrapyrazole;
aromatic ketone;
cyclic ketone | antineoplastic agent;
c-Jun N-terminal kinase inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diazooxonorleucine | | amino acid zwitterion;
diazo compound;
ketone;
non-proteinogenic L-alpha-amino acid | analgesic;
antibacterial agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
bacterial metabolite;
EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor;
EC 3.5.1.2 (glutaminase) inhibitor;
EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor;
EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor;
EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor;
EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor;
EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor;
EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor;
glutamine antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azacitidine | | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diazomethane | | diazo compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
poison | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| procarbazine hydrochloride | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| naphthazarin | | hydroxy-1,4-naphthoquinone | acaricide;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
geroprotector;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| liriodenine | | alkaloid antibiotic;
cyclic ketone;
organic heteropentacyclic compound;
oxacycle;
oxoaporphine alkaloid | antifungal agent;
antimicrobial agent;
antineoplastic agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucanthone | | thioxanthenes | adjuvant;
antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
mutagen;
photosensitizing agent;
prodrug;
schistosomicide drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plumbagin | | hydroxy-1,4-naphthoquinone;
phenols | anticoagulant;
antineoplastic agent;
immunological adjuvant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aloe emodin | | aromatic primary alcohol;
dihydroxyanthraquinone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emetine | | isoquinoline alkaloid;
pyridoisoquinoline | antiamoebic agent;
anticoronaviral agent;
antiinfective agent;
antimalarial;
antineoplastic agent;
antiprotozoal drug;
antiviral agent;
autophagy inhibitor;
emetic;
expectorant;
plant metabolite;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thymoquinone | | 1,4-benzoquinones | adjuvant;
anti-inflammatory agent;
antidepressant;
antineoplastic agent;
antioxidant;
cardioprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| podophyllotoxin | | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physcione | | dihydroxyanthraquinone | anti-inflammatory agent;
antibacterial agent;
antifungal agent;
antineoplastic agent;
apoptosis inducer;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dequalinium chloride | | organic chloride salt | antifungal agent;
antineoplastic agent;
antiseptic drug;
mitochondrial NADH:ubiquinone reductase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol | | terpineol;
tertiary alcohol | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiparasitic agent;
apoptosis inducer;
plant metabolite;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| formestane | | 17-oxo steroid;
3-oxo-Delta(4) steroid;
enol;
hydroxy steroid | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlorotrianisene | | chloroalkene | antineoplastic agent;
estrogen receptor modulator;
xenoestrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| megestrol acetate | | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
steroid ester | antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| toyocamycin | | antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
nitrile;
ribonucleoside | antimetabolite;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxyacetanilide | | acetamides;
phenols | anti-inflammatory agent;
antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
platelet aggregation inhibitor;
xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methoxyacetic acid | | ether;
monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
human xenobiotic metabolite;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hadacidin | | aldehyde;
monocarboxylic acid;
N-hydroxy-alpha-amino-acid | antimicrobial agent;
antineoplastic agent;
Penicillium metabolite;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-fluoroadenine | | organofluorine compound;
purines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetramethylpyrazine | | alkaloid;
pyrazines | antineoplastic agent;
apoptosis inhibitor;
bacterial metabolite;
neuroprotective agent;
platelet aggregation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| guanazole | | aromatic amine;
triazoles | antineoplastic agent;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diallyl trisulfide | | organic trisulfide | anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
antioxidant;
antiprotozoal drug;
apoptosis inducer;
estrogen receptor antagonist;
insecticide;
platelet aggregation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diallyl disulfide | | organic disulfide | antifungal agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenethyl isothiocyanate | | isothiocyanate | antineoplastic agent;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glaucine | | aporphine alkaloid;
organic heterotetracyclic compound;
polyether;
tertiary amino compound | antibacterial agent;
antineoplastic agent;
antitussive;
muscle relaxant;
NF-kappaB inhibitor;
plant metabolite;
platelet aggregation inhibitor;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acadesine | | 1-ribosylimidazolecarboxamide;
aminoimidazole;
nucleoside analogue | antineoplastic agent;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| doxifluridine | | organofluorine compound;
pyrimidine 5'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| megestrol | | 17alpha-hydroxy steroid;
20-oxo steroid;
3-oxo-Delta(4) steroid;
tertiary alpha-hydroxy ketone | antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitomycin a | | ether;
mitomycin | alkylating agent;
antimicrobial agent;
antineoplastic agent;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cladribine | | organochlorine compound;
purine 2'-deoxyribonucleoside | antineoplastic agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tabersonine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vidarabine | | beta-D-arabinoside;
purine nucleoside | antineoplastic agent;
bacterial metabolite;
nucleoside antibiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclophosphamide | | hydrate | alkylating agent;
antineoplastic agent;
carcinogenic agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| helenalin | | cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
secondary alcohol;
sesquiterpene lactone | anti-inflammatory agent;
antineoplastic agent;
metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etidronate disodium | | organic sodium salt | antineoplastic agent;
bone density conservation agent;
chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camptothecin | | delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isopentenyladenosine | | N-ribosyl-N(6)-isopentenyladenine;
nucleoside analogue | antineoplastic agent;
plant growth regulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc-145,668 | | hydrochloride | antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ancitabine | | diol;
organic heterotricyclic compound | antimetabolite;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clodronic acid | | 1,1-bis(phosphonic acid);
one-carbon compound;
organochlorine compound | antineoplastic agent;
bone density conservation agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetradecanoylphorbol acetate | | acetate ester;
diester;
phorbol ester;
tertiary alpha-hydroxy ketone;
tetradecanoate ester | antineoplastic agent;
apoptosis inducer;
carcinogenic agent;
mitogen;
plant metabolite;
protein kinase C agonist;
reactive oxygen species generator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| streptozocin | | N-acylglucosamine;
N-nitrosoureas | antimicrobial agent;
antineoplastic agent;
DNA synthesis inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| daunorubicin | | aminoglycoside antibiotic;
anthracycline;
p-quinones;
tetracenequinones | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fludarabine phosphate | | nucleoside analogue;
organofluorine compound;
purine arabinonucleoside monophosphate | antimetabolite;
antineoplastic agent;
antiviral agent;
DNA synthesis inhibitor;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,6-diaminopurine | | 2,6-diaminopurines;
primary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| silybin | | aromatic ether;
benzodioxine;
flavonolignan;
polyphenol;
secondary alpha-hydroxy ketone | antineoplastic agent;
antioxidant;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glucaric acid | | glucaric acid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| paclitaxel | | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etoposide | | beta-D-glucoside;
furonaphthodioxole;
organic heterotetracyclic compound | antineoplastic agent;
DNA synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| promegestone | | 20-oxo steroid;
3-oxo-Delta(4) steroid | antineoplastic agent;
progesterone receptor agonist;
progestin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| perfosfamide | | nitrogen mustard;
organochlorine compound;
peroxol;
phosphorodiamide | alkylating agent;
antineoplastic agent;
drug allergen;
immunosuppressive agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nimustine | | aminopyrimidine;
N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lonidamine | | dichlorobenzene;
indazoles;
monocarboxylic acid | antineoplastic agent;
antispermatogenic agent;
EC 2.7.1.1 (hexokinase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vindesine | | methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
primary carboxamide;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epirubicin | | aminoglycoside;
anthracycline antibiotic;
anthracycline;
deoxy hexoside;
monosaccharide derivative;
p-quinones;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | antimicrobial agent;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diaziquone | | 1,4-benzoquinones;
aziridines;
carbamate ester;
enamine | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| midazolam hydrochloride | | hydrochloride;
imidazobenzodiazepine | anticonvulsant;
antineoplastic agent;
anxiolytic drug;
apoptosis inducer;
central nervous system depressant;
GABAA receptor agonist;
general anaesthetic;
muscle relaxant;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oltipraz | | 1,2-dithiole;
pyrazines | angiogenesis modulating agent;
antimutagen;
antineoplastic agent;
antioxidant;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
neurotoxin;
protective agent;
schistosomicide drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fazarabine | | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitoxantrone hydrochloride | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bisantrene | | anthracenes;
hydrazone;
imidazolidines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| swainsonine | | indolizidine alkaloid | antineoplastic agent;
EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor;
immunological adjuvant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lovastatin | | delta-lactone;
fatty acid ester;
hexahydronaphthalenes;
polyketide;
statin (naturally occurring) | anticholesteremic drug;
antineoplastic agent;
Aspergillus metabolite;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cabergoline | | N-acylurea | antineoplastic agent;
antiparkinson drug;
dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nitrogenase stabilizing-protective protein, bacteria | | N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bmy 25067 | | C-nitro compound;
organic disulfide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brequinar | | biphenyls;
monocarboxylic acid;
monofluorobenzenes;
quinolinemonocarboxylic acid | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor;
immunosuppressive agent;
pyrimidine synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| imiquimod | | imidazoquinoline | antineoplastic agent;
interferon inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aromasil | | 17-oxo steroid;
3-oxo-Delta(1),Delta(4)-steroid | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor;
environmental contaminant;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cidofovir anhydrous | | phosphonic acids;
pyrimidone | anti-HIV agent;
antineoplastic agent;
antiviral drug;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| topotecan | | pyranoindolizinoquinoline | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gemcitabine hydrochloride | | hydrochloride;
organofluorine compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral drug;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
immunosuppressive agent;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gemcitabine | | organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
environmental contaminant;
immunosuppressive agent;
photosensitizing agent;
prodrug;
radiosensitizing agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irinotecan | | carbamate ester;
delta-lactone;
N-acylpiperidine;
pyranoindolizinoquinoline;
ring assembly;
tertiary alcohol;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| capecitabine | | carbamate ester;
cytidines;
organofluorine compound | antimetabolite;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelfinavir mesylate | | methanesulfonate salt | antineoplastic agent;
HIV protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelfinavir | | aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound | antineoplastic agent;
HIV protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| betulinic acid | | hydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-HIV agent;
anti-inflammatory agent;
antimalarial;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baicalin | | dihydroxyflavone;
glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative | antiatherosclerotic agent;
antibacterial agent;
anticoronaviral agent;
antineoplastic agent;
antioxidant;
cardioprotective agent;
EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
ferroptosis inhibitor;
neuroprotective agent;
non-steroidal anti-inflammatory drug;
plant metabolite;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 5-3335 | | 1,4-benzodiazepinone;
organochlorine compound;
pyrroles | anti-HIV-1 agent;
antineoplastic agent;
HIV-1 Tat inhibitor;
RUNX1 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plerixafor | | azacycloalkane;
azamacrocycle;
benzenes;
crown amine;
secondary amino compound;
tertiary amino compound | anti-HIV agent;
antineoplastic agent;
C-X-C chemokine receptor type 4 antagonist;
immunological adjuvant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epigallocatechin gallate | | flavans;
gallate ester;
polyphenol | antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvin | | abietane diterpenoid;
carbotricyclic compound;
catechols;
monocarboxylic acid | angiogenesis modulating agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
food preservative;
HIV protease inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose | | gallate ester;
galloyl beta-D-glucose | anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrrolidine dithiocarbamate | | dithiocarbamic acids;
pyrrolidines | anticonvulsant;
antineoplastic agent;
geroprotector;
neuroprotective agent;
NF-kappaB inhibitor;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triptonide | | butenolide;
cyclic ketone;
diterpene triepoxide;
organic heteroheptacyclic compound | anti-inflammatory agent;
antineoplastic agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3'-deoxyadenosine 5'-triphosphate | | purine ribonucleoside 5'-triphosphate | antifungal agent;
antimetabolite;
antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-methoxyestradiol | | 17beta-hydroxy steroid;
3-hydroxy steroid | angiogenesis modulating agent;
antimitotic;
antineoplastic agent;
human metabolite;
metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| toxoflavin | | carbonyl compound;
pyrimidotriazine | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
toxin;
virulence factor;
Wnt signalling inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lupulon | | beta-bitter acid | angiogenesis inhibitor;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pinocembrin | | (2S)-flavan-4-one;
dihydroxyflavanone | antineoplastic agent;
antioxidant;
metabolite;
neuroprotective agent;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tangeretin | | pentamethoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethinylestradiol-3-sulfate | | 17beta-hydroxy steroid;
steroid sulfate | antineoplastic agent;
estrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lonazolac | | monocarboxylic acid;
monochlorobenzenes;
pyrazoles | antineoplastic agent;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromopyruvate | | 2-oxo monocarboxylic acid;
organobromine compound;
oxo carboxylic acid | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| enrofloxacin | | cyclopropanes;
N-alkylpiperazine;
N-arylpiperazine;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone | antibacterial agent;
antimicrobial agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dexrazoxane | | razoxane | antineoplastic agent;
cardiovascular drug;
chelator;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| masoprocol | | nordihydroguaiaretic acid | antineoplastic agent;
hypoglycemic agent;
lipoxygenase inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dw a 2114r | | platinum coordination entity;
pyrrolidines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prednisolone phosphate | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
3-oxo-Delta(1),Delta(4)-steroid;
glucocorticoid;
steroid phosphate;
tertiary alpha-hydroxy ketone | anti-inflammatory agent;
antineoplastic agent;
glucocorticoid receptor agonist;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hesperetin | | 3'-hydroxyflavanones;
4'-methoxyflavanones;
monomethoxyflavanone;
trihydroxyflavanone | antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sesamin | | benzodioxoles;
furofuran;
lignan | antineoplastic agent;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| betulin | | diol;
pentacyclic triterpenoid | analgesic;
anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nobiletin | | methoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| picropodophyllin | | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antineoplastic agent;
insulin-like growth factor receptor 1 antagonist;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alantolactone | | naphthofuran;
olefinic compound;
sesquiterpene lactone | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kaurenoic acid | | ent-kaurane diterpenoid | anti-HIV-1 agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dehydrocostus lactone | | gamma-lactone;
guaiane sesquiterpenoid;
organic heterotricyclic compound;
sesquiterpene lactone | antimycobacterial drug;
antineoplastic agent;
apoptosis inducer;
cyclooxygenase 2 inhibitor;
metabolite;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xanthomicrol | | dihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| voacamine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brazilin | | catechols;
organic heterotetracyclic compound;
tertiary alcohol | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
biological pigment;
hepatoprotective agent;
histological dye;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| uvaretin | | aromatic ether;
dihydrochalcones;
polyketide;
resorcinol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fangchinoline | | aromatic ether;
bisbenzylisoquinoline alkaloid;
macrocycle | anti-HIV-1 agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| maslinic acid | | dihydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetrazolium violet | | organic chloride salt | antineoplastic agent;
apoptosis inducer;
dye | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irinotecan hydrochloride | | hydrochloride | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(3-methyl-1-triazeno)imidazole-4-carboxamide | | imidazoles;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydroxyguanidine | | guanidines;
one-carbon compound | antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cryptolepine | | indole alkaloid;
organic heterotetracyclic compound;
organonitrogen heterocyclic compound | anti-inflammatory agent;
antimalarial;
antineoplastic agent;
cysteine protease inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bexarotene | | benzoic acids;
naphthalenes;
retinoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,4-dihydroxyphenylethanol | | catechols;
primary alcohol | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| terreic acid | | arene epoxide;
diketone;
monohydroxy-1,4-benzoquinones;
tertiary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
Aspergillus metabolite;
EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor;
EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
mycotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methylumbelliferyl glucuronide | | beta-D-glucosiduronic acid;
coumarins;
monosaccharide derivative | antineoplastic agent;
chromogenic compound;
hyaluronan synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-hydroxyellipticine | | organic heterotetracyclic compound;
organonitrogen heterocyclic compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nimustine | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-peltatin | | furonaphthodioxole;
gamma-lactone;
lignan;
organic heterotetracyclic compound;
phenols | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-peltatin | | furonaphthodioxole;
gamma-lactone;
lignan;
organic heterotetracyclic compound;
phenols | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cryptopleurine | | alkaloid antibiotic;
alkaloid;
aromatic ether;
organic heteropentacyclic compound | antineoplastic agent;
antiviral agent;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sugiol | | abietane diterpenoid;
carbotricyclic compound;
cyclic terpene ketone;
meroterpenoid;
phenols | antineoplastic agent;
antioxidant;
antiviral agent;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eupatorin | | dihydroxyflavone;
polyphenol;
trimethoxyflavone | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
Brassica napus metabolite;
calcium channel blocker;
P450 inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-methyltryptophan | | non-proteinogenic alpha-amino acid;
tryptophan derivative | antineoplastic agent;
EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| atromentin | | dihydroxy-1,4-benzoquinones;
polyphenol | antibacterial agent;
anticoagulant;
antineoplastic agent;
apoptosis inducer;
biological pigment;
EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diosgenin | | 3beta-sterol;
hexacyclic triterpenoid;
sapogenin;
spiroketal | antineoplastic agent;
antiviral agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-glutamyltryptophan | | dipeptide | angiogenesis modulating agent;
antineoplastic agent;
immunomodulator;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fulvestrant | | 17beta-hydroxy steroid;
3-hydroxy steroid;
organofluorine compound;
sulfoxide | antineoplastic agent;
estrogen antagonist;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ici 164384 | | 17beta-hydroxy steroid;
3-hydroxy steroid;
tertiary carboxamide | anti-estrogen;
antineoplastic agent;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sn 38 | | delta-lactone;
phenols;
pyranoindolizinoquinoline;
tertiary alcohol | antineoplastic agent;
apoptosis inducer;
drug metabolite;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hc toxin | | homodetic cyclic peptide;
tetrapeptide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
metabolite;
phytotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| deguelin | | aromatic ether;
diether;
organic heteropentacyclic compound;
rotenones | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
mitochondrial NADH:ubiquinone reductase inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fingolimod | | aminodiol;
primary amino compound | antineoplastic agent;
CB1 receptor antagonist;
immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cafestol | | diterpenoid;
furans;
organic heteropentacyclic compound;
primary alcohol;
tertiary alcohol | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
hypoglycemic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamibarotene | | dicarboxylic acid monoamide;
retinoid;
tetralins | antineoplastic agent;
retinoic acid receptor alpha/beta agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ecteinascidin 743 | | acetate ester;
azaspiro compound;
bridged compound;
hemiaminal;
isoquinoline alkaloid;
lactone;
organic heteropolycyclic compound;
organic sulfide;
oxaspiro compound;
polyphenol;
tertiary amino compound | alkylating agent;
angiogenesis modulating agent;
anti-inflammatory agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| homoorientin | | flavone C-glycoside;
tetrahydroxyflavone | antineoplastic agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kahweol | | diterpenoid;
furans;
organic heteropentacyclic compound;
primary alcohol;
tertiary alcohol | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| selenomethylselenocysteine | | non-proteinogenic alpha-amino acid;
selenocysteines | antineoplastic agent;
human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tephrosin | | aromatic ether;
cyclic ketone;
organic heteropentacyclic compound;
rotenones | antineoplastic agent;
metabolite;
pesticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(tetradecyloxy)-2-furancarboxylic acid | | aromatic ether;
furoic acid | antineoplastic agent;
apoptosis inducer;
EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor;
PPARalpha agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sc 58125 | | organofluorine compound;
pyrazoles;
sulfone | antineoplastic agent;
cyclooxygenase 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marimastat | | hydroxamic acid;
secondary carboxamide | antineoplastic agent;
matrix metalloproteinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1'-acetoxychavicol acetate | | acetate ester;
phenylpropanoid | antineoplastic agent;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clofarabine | | adenosines;
organofluorine compound | antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dioscin | | hexacyclic triterpenoid;
spiroketal;
spirostanyl glycoside;
trisaccharide derivative | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 1.14.18.1 (tyrosinase) inhibitor;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rh2 | | 12beta-hydroxy steroid;
20-hydroxy steroid;
beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | antineoplastic agent;
apoptosis inducer;
bone density conservation agent;
cardioprotective agent;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trapoxin a | | epoxide;
homodetic cyclic peptide;
ketone | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| celastrol | | monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4'-demethylepipodophyllotoxin | | furonaphthodioxole;
organic heterotetracyclic compound;
phenols | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| imatinib mesylate | | methanesulfonate salt | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminolevulinic acid hydrochloride | | hydrochloride | antineoplastic agent;
dermatologic drug;
photosensitizing agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gefitinib | | aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cgp 42112a | | benzyl ester;
oligopeptide;
pyridinecarboxamide | angiotensin receptor agonist;
anti-inflammatory agent;
antineoplastic agent;
neuroprotective agent;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vadimezan | | monocarboxylic acid;
xanthones | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rubimaillin | | benzochromene;
methyl ester;
phenols | acyl-CoA:cholesterol acyltransferase 2 inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-carbamoylimidazolium 5-olate | | hydroxyimidazole;
monocarboxylic acid amide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 224070 | | 1,4-benzoquinones;
aziridines;
enamine;
primary alcohol;
secondary amino compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| psorospermin | | epoxide;
organic heterotetracyclic compound;
xanthones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ay 25545 | | acetate ester;
aromatic ether;
C-glycosyl compound;
naphthoisochromene;
olefinic compound;
phenols;
tertiary amine | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methotrexate | | dicarboxylic acid;
monocarboxylic acid amide;
pteridines | abortifacient;
antimetabolite;
antineoplastic agent;
antirheumatic drug;
dermatologic drug;
DNA synthesis inhibitor;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,7-dihydroxytropolone | | alpha-hydroxy ketone;
cyclic ketone;
enol;
triol | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| delphinidin | | 5-hydroxyanthocyanidin | antineoplastic agent;
biological pigment;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamsulosin | | 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide | alpha-adrenergic antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| saintopin | | tetracenequinones | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
fungal metabolite;
intercalator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene | | monoterpenoid;
organobromine compound;
organochlorine compound | algal metabolite;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ilomastat | | hydroxamic acid;
L-tryptophan derivative;
N-acyl-amino acid | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
EC 3.4.24.24 (gelatinase A) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abiraterone | | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
pyridines | antineoplastic agent;
EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| yakuchinone-a | | ketone;
monomethoxybenzene;
phenols | antineoplastic agent;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
EC 1.14.13.39 (nitric oxide synthase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pomalidomide | | aromatic amine;
dicarboximide;
isoindoles;
piperidones | angiogenesis inhibitor;
antineoplastic agent;
immunomodulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tempol | | aminoxyls;
hydroxypiperidine | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
catalyst;
hepatoprotective agent;
nephroprotective agent;
neuroprotective agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| selenomethylselenocysteine | | amino acid zwitterion;
L-selenocysteine derivative;
non-proteinogenic L-alpha-amino acid;
Se-methylselenocysteine | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 10-propargyl-10-deazaaminopterin | | N-acyl-L-glutamic acid;
pteridines;
terminal acetylenic compound | antimetabolite;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| docetaxel | | hydrate;
secondary alpha-hydroxy ketone | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| docetaxel anhydrous | | secondary alpha-hydroxy ketone;
tetracyclic diterpenoid | antimalarial;
antineoplastic agent;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lonafarnib | | 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aclacinomycin | | aminoglycoside;
anthracycline;
deoxy hexoside;
methyl ester;
monosaccharide derivative;
phenols;
polyketide;
tertiary alcohol;
tetracenequinones;
zwitterion | antimicrobial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-azauridine-5'-monophosphate | | N-glycosyl-1,2,4-triazine;
nucleoside monophosphate analogue | antineoplastic agent;
EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ptk 787 | | succinate salt | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vatalanib | | monochlorobenzenes;
phthalazines;
pyridines;
secondary amino compound | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyc 682 | | nitrile;
nucleoside analogue;
secondary carboxamide | antimetabolite;
antineoplastic agent;
DNA synthesis inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| canertinib | | monochlorobenzenes;
morpholines;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyl 5-aminolevulinate hydrochloride | | hydrochloride | antineoplastic agent;
dermatologic drug;
photosensitizing agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyl 5-aminolevulinate | | delta-amino acid ester | antineoplastic agent;
dermatologic drug;
photosensitizing agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tipifarnib | | imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aklavinone | | anthracycline;
methyl ester;
tertiary alcohol;
tetracenequinones | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| actinodaphine | | aporphine alkaloid;
aromatic ether;
organic heteropentacyclic compound;
phenols;
secondary amino compound | antibacterial agent;
antifungal agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite;
platelet aggregation inhibitor;
topoisomerase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| i-677 | | L-serine derivative;
non-proteinogenic L-alpha-amino acid | antimetabolite;
antimicrobial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anonaine | | aporphine alkaloid;
organic heteropentacyclic compound;
oxacycle | antineoplastic agent;
antiplasmodial drug;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4'-demethyldesoxypodophyllotoxin | | furonaphthodioxole;
gamma-lactone;
lignan;
methoxybenzenes;
phenols | antineoplastic agent;
antioxidant;
immunosuppressive agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvigenin | | monohydroxyflavone;
trimethoxyflavone | antilipemic drug;
antineoplastic agent;
apoptosis inhibitor;
autophagy inducer;
hypoglycemic agent;
immunomodulator;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| deferrioxamine e | | cyclic desferrioxamine;
cyclic hydroxamic acid;
macrocycle | antineoplastic agent;
bacterial metabolite;
marine metabolite;
siderophore | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ampelopsin | | dihydromyricetin;
secondary alpha-hydroxy ketone | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methylselenic acid | | one-carbon compound;
organoselenium compound | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
human xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acetyl aleuritolic acid | | acetate ester;
monocarboxylic acid;
pentacyclic triterpenoid | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| withanolide d | | 20-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
secondary alcohol;
tertiary alcohol;
withanolide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| myricanone | | aromatic ether;
cyclic ketone;
diarylheptanoid;
methoxybenzenes;
phenols | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cirsilineol | | dihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pannarin | | aldehyde;
aromatic ether;
depsidones;
organic heterotricyclic compound;
organochlorine compound;
phenols | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lichen metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-methylthiohexyl isothiocyanate | | isothiocyanate;
methyl sulfide | antineoplastic agent;
Arabidopsis thaliana metabolite;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pectolinarin | | dimethoxyflavone;
disaccharide derivative;
glycosyloxyflavone;
monohydroxyflavanone;
rutinoside | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| albicanol | | carbobicyclic compound;
homoallylic alcohol;
primary alcohol;
sesquiterpenoid | antifeedant;
antifungal agent;
antineoplastic agent;
fungal metabolite;
mammalian metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-o-methylembelin | | enol ether;
monohydroxy-1,4-benzoquinones | antileishmanial agent;
antineoplastic agent;
hepatitis C protease inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asperphenamate | | benzamides;
carboxylic ester;
L-phenylalanine derivative | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| erlotinib | | aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound | antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| erlotinib hydrochloride | | hydrochloride;
terminal acetylenic compound | antineoplastic agent;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| corynoline | | benzophenanthridine alkaloid;
cyclic acetal;
isoquinolines;
organic heterohexacyclic compound;
secondary alcohol | antineoplastic agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| helioxanthin | | benzodioxoles;
furonaphthodioxole;
lignan | anti-HBV agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| top 53 | | furonaphthodioxole;
gamma-lactone;
organic heterotetracyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-heptadecylresorcinol | | 5-alkylresorcinol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| minquartynoic acid | | acetylenic fatty acid;
hydroxy polyunsaturated fatty acid;
long-chain fatty acid;
straight-chain fatty acid;
tetrayne | antimalarial;
antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| scutellarin | | glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone | antineoplastic agent;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ergolide | | acetate ester;
cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
sesquiterpene lactone | anti-inflammatory agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,5-dihydroxybenzyl alcohol | | aromatic primary alcohol;
phenols | antineoplastic agent;
antioxidant;
apoptosis inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysosplenol c | | trihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
antiviral agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lanperisone | | 2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one | antineoplastic agent;
calcium channel blocker;
ferroptosis inducer;
muscle relaxant;
voltage-gated sodium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (-)-gallocatechin gallate | | catechin;
gallate ester;
polyphenol | antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human xenobiotic metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| orantinib | | monocarboxylic acid;
oxindoles;
pyrroles | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lapatinib | | furans;
organochlorine compound;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| firocoxib | | butenolide;
cyclopropanes;
enol ether;
sulfone | antineoplastic agent;
cyclooxygenase 2 inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(4-morpholinoanilino)-6-cyclohexylaminopurine | | morpholines;
purines;
secondary amino compound;
tertiary amino compound | adenosine A3 receptor antagonist;
antineoplastic agent;
Aurora kinase inhibitor;
cell dedifferentiation agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sorafenib | | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
phenylureas;
pyridinecarboxamide | angiogenesis inhibitor;
anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
ferroptosis inducer;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lenalidomide | | aromatic amine;
dicarboximide;
isoindoles;
piperidones | angiogenesis inhibitor;
antineoplastic agent;
immunomodulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lasofoxifene | | aromatic ether;
N-alkylpyrrolidine;
naphthols;
tetralins | antineoplastic agent;
bone density conservation agent;
cardioprotective agent;
estrogen receptor agonist;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 778,123 | | hydrochloride | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 778,123 | | imidazoles;
monochlorobenzenes;
nitrile;
piperazinone;
tertiary amino compound | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(3-chloro-7-indolyl)-1,4-benzenedisulphonamide | | chloroindole;
organochlorine compound;
sulfonamide | antineoplastic agent;
EC 4.2.1.1 (carbonic anhydrase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diflomotecan | | epsilon-lactone;
organic heteropentacyclic compound;
organofluorine compound;
organonitrogen heterocyclic compound;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| demecolcine | | alkaloid;
secondary amino compound | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dromostanolone propionate | | 3-oxo-5alpha-steroid;
steroid ester | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincaleukoblastine | | acetate ester;
indole alkaloid fundamental parent;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent;
immunosuppressive agent;
microtubule-destabilising agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincristine sulfate | | organic sulfate salt | antineoplastic agent;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anisomycin | | monohydroxypyrrolidine;
organonitrogen heterocyclic antibiotic | anticoronaviral agent;
antimicrobial agent;
antineoplastic agent;
antiparasitic agent;
bacterial metabolite;
DNA synthesis inhibitor;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| estramustine | | 17beta-hydroxy steroid;
carbamate ester;
organochlorine compound | alkylating agent;
antineoplastic agent;
radiation protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| withaferin a | | 27-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
primary alcohol;
secondary alcohol;
withanolide | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| noscapine | | aromatic ether;
benzylisoquinoline alkaloid;
cyclic acetal;
isobenzofuranone;
organic heterobicyclic compound;
organic heterotricyclic compound;
tertiary amino compound | antineoplastic agent;
antitussive;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| homoharringtonine | | alkaloid ester;
enol ether;
organic heteropentacyclic compound;
tertiary alcohol | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acivicin | | isoxazoles;
non-proteinogenic L-alpha-amino acid;
organochlorine compound | antileishmanial agent;
antimetabolite;
antimicrobial agent;
antineoplastic agent;
EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor;
glutamine antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elesclomol | | carbohydrazide;
thiocarbonyl compound | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wortmannin | | acetate ester;
cyclic ketone;
delta-lactone;
organic heteropentacyclic compound | anticoronaviral agent;
antineoplastic agent;
autophagy inhibitor;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
geroprotector;
Penicillium metabolite;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rocaglamide | | monocarboxylic acid amide;
monomethoxybenzene;
organic heterotricyclic compound | antileishmanial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anthricin | | furonaphthodioxole;
gamma-lactone;
lignan;
methoxybenzenes | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acronine | | acridone derivatives;
alkaloid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| taiwanin c | | benzodioxoles;
furonaphthodioxole;
lignan | antineoplastic agent;
plant metabolite;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| o-(chloroacetylcarbamoyl)fumagillol | | carbamate ester;
organochlorine compound;
semisynthetic derivative;
sesquiterpenoid;
spiro-epoxide | angiogenesis inhibitor;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
methionine aminopeptidase 2 inhibitor;
retinoic acid receptor alpha antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bortezomib | | amino acid amide;
L-phenylalanine derivative;
pyrazines | antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gant 61 | | aminal;
dialkylarylamine;
pyridines;
substituted aniline;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
glioma-associated oncogene inhibitor;
Hedgehog signaling pathway inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carnosine | | amino acid zwitterion;
dipeptide | anticonvulsant;
antineoplastic agent;
antioxidant;
Daphnia magna metabolite;
geroprotector;
human metabolite;
mouse metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| puromycin | | puromycins | antiinfective agent;
antimicrobial agent;
antineoplastic agent;
EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor;
EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor;
nucleoside antibiotic;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pentostatin | | coformycins | antimetabolite;
antineoplastic agent;
Aspergillus metabolite;
bacterial metabolite;
EC 3.5.4.4 (adenosine deaminase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| canaline | | amino acid zwitterion;
non-proteinogenic L-alpha-amino acid | antimetabolite;
antineoplastic agent;
phytogenic insecticide;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hippeastrine | | delta-lactone;
indole alkaloid;
organic heteropentacyclic compound;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| peonidin | | 5-hydroxyanthocyanidin | antineoplastic agent;
antioxidant;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glaucarubinone | | carboxylic ester;
organic heteropentacyclic compound;
quassinoid;
secondary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone;
tetrol | antimalarial;
antineoplastic agent;
geroprotector;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| helveticoside | | 14beta-hydroxy steroid;
5beta-hydroxy steroid;
cardenolide glycoside;
digitoxoside;
monosaccharide derivative;
steroid aldehyde;
steroid lactone | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside re | | 12beta-hydroxy steroid;
3beta-hydroxy-4,4-dimethylsteroid;
3beta-hydroxy steroid;
beta-D-glucoside;
disaccharide derivative;
ginsenoside;
tetracyclic triterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
nephroprotective agent;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rf | | 12beta-hydroxy steroid;
20-hydroxy steroid;
3beta-hydroxy-4,4-dimethylsteroid;
3beta-hydroxy steroid;
beta-D-glucoside;
disaccharide derivative;
ginsenoside;
tetracyclic triterpenoid | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ferruginol | | abietane diterpenoid;
carbotricyclic compound;
meroterpenoid;
phenols | antibacterial agent;
antineoplastic agent;
plant metabolite;
protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stevioside | | beta-D-glucoside;
bridged compound;
diterpene glycoside;
ent-kaurane diterpenoid;
tetracyclic diterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
hypoglycemic agent;
plant metabolite;
sweetening agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| decursinol | | cyclic ether;
delta-lactone;
organic heterotricyclic compound;
secondary alcohol | analgesic;
antineoplastic agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| naringin | | (2S)-flavan-4-one;
4'-hydroxyflavanones;
dihydroxyflavanone;
disaccharide derivative;
neohesperidoside | anti-inflammatory agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eugeniin | | beta-D-glucoside;
ellagitannin;
gallate ester;
lactone | anti-HSV-1 agent;
antifungal agent;
antineoplastic agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| knipholone | | aromatic ketone;
dihydroxyanthraquinone;
methoxybenzenes;
methyl ketone;
polyphenol;
resorcinols | antineoplastic agent;
antioxidant;
antiplasmodial drug;
leukotriene antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gingerol | | beta-hydroxy ketone;
guaiacols | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mucronulatol | | hydroxyisoflavans;
methoxyisoflavan | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| syringaresinol | | syringaresinol | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| enkephalin, methionine | | pentapeptide;
peptide zwitterion | analgesic;
antineoplastic agent;
delta-opioid receptor agonist;
human metabolite;
mu-opioid receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| devazepide | | 1,4-benzodiazepinone;
indolecarboxamide | antineoplastic agent;
apoptosis inducer;
cholecystokinin antagonist;
gastrointestinal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sodium arsenite | | arsenic molecular entity;
inorganic sodium salt | antibacterial agent;
antifungal agent;
antineoplastic agent;
carcinogenic agent;
herbicide;
insecticide;
rodenticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| surfactin c | | cyclodepsipeptide;
lipopeptide antibiotic;
macrocyclic lactone | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiviral agent;
metabolite;
platelet aggregation inhibitor;
surfactant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kerriamycin b | | angucycline antibiotic | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carubicin | | aminoglycoside antibiotic;
anthracycline antibiotic;
p-quinones;
tertiary alpha-hydroxy ketone;
tetracenequinones | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tretinoin | | retinoic acid;
vitamin A | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
AP-1 antagonist;
human metabolite;
keratolytic drug;
retinoic acid receptor agonist;
retinoid X receptor agonist;
signalling molecule | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| docosahexaenoate | | docosahexaenoic acid;
omega-3 fatty acid | algal metabolite;
antineoplastic agent;
Daphnia tenebrosa metabolite;
human metabolite;
mouse metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eicosapentaenoic acid | | icosapentaenoic acid;
omega-3 fatty acid | anticholesteremic drug;
antidepressant;
antineoplastic agent;
Daphnia galeata metabolite;
fungal metabolite;
micronutrient;
mouse metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mycophenolic acid | | 2-benzofurans;
gamma-lactone;
monocarboxylic acid;
phenols | anticoronaviral agent;
antimicrobial agent;
antineoplastic agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
environmental contaminant;
immunosuppressive agent;
mycotoxin;
Penicillium metabolite;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| formycin | | formycin | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neocarzinostatin chromophore | | cyclopentacyclononaoxirene;
D-galactosaminide;
dioxolane;
monosaccharide derivative;
naphthoate ester | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epothilone b | | epothilone;
epoxide | antineoplastic agent;
apoptosis inducer;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| adenosine-5'-(n-ethylcarboxamide) | | adenosines;
monocarboxylic acid amide | adenosine A1 receptor agonist;
adenosine A2A receptor agonist;
antineoplastic agent;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(1)-guanyl-1,7-diaminoheptane | | guanidines;
primary amino compound | antineoplastic agent;
EC 2.5.1.46 (deoxyhypusine synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diethylstilbestrol | | olefinic compound;
polyphenol | antifungal agent;
antineoplastic agent;
autophagy inducer;
calcium channel blocker;
carcinogenic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
endocrine disruptor;
xenoestrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 214662 | | benzenes;
benzodiazepine;
imidazoles;
nitrile;
sulfonamide;
thiophenes | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epothilone a | | epothilone;
epoxide | antineoplastic agent;
metabolite;
microtubule-stabilising agent;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine | | 6-aminopurines;
acetylenic compound;
methoxybenzenes;
monochlorobenzenes;
organofluorine compound | antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alitretinoin | | retinoic acid | antineoplastic agent;
keratolytic drug;
metabolite;
retinoid X receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| afimoxifene | | phenols;
tertiary amino compound | antineoplastic agent;
estrogen receptor antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aclarubicin | | aminoglycoside;
anthracycline;
methyl ester;
phenols;
polyketide;
tetracenequinones;
trisaccharide derivative;
zwitterion | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| teniposide | | aromatic ether;
beta-D-glucoside;
cyclic acetal;
furonaphthodioxole;
gamma-lactone;
monosaccharide derivative;
phenols;
thiophenes | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| steviol | | bridged compound;
ent-kaurane diterpenoid;
monocarboxylic acid;
tertiary allylic alcohol;
tetracyclic diterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tiazofurin | | 1,3-thiazoles;
C-glycosyl compound;
monocarboxylic acid amide | antineoplastic agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aphidicolin | | tetracyclic diterpenoid | antimicrobial agent;
antimitotic;
antineoplastic agent;
antiviral drug;
apoptosis inducer;
Aspergillus metabolite;
DNA synthesis inhibitor;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azaserine | | carboxylic ester;
diazo compound;
L-serine derivative;
non-proteinogenic L-alpha-amino acid | antifungal agent;
antimetabolite;
antimicrobial agent;
antineoplastic agent;
glutamine antagonist;
immunosuppressive agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| melphalan | | L-phenylalanine derivative;
nitrogen mustard;
non-proteinogenic L-alpha-amino acid;
organochlorine compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
drug allergen;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prinomastat | | aromatic ether;
hydroxamic acid;
pyridines;
sulfonamide;
thiomorpholines | antineoplastic agent;
EC 3.4.24.35 (gelatinase B) inhibitor;
matrix metalloproteinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rubitecan | | C-nitro compound;
delta-lactone;
pyranoindolizinoquinoline;
semisynthetic derivative;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| arsenic trioxide | | arsenic oxide | antineoplastic agent;
insecticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhapontin | | rhaponticin | angiogenesis inhibitor;
anti-allergic agent;
anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
apoptosis inducer;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
hypoglycemic agent;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isoliquiritigenin | | chalcones | antineoplastic agent;
biological pigment;
EC 1.14.18.1 (tyrosinase) inhibitor;
GABA modulator;
geroprotector;
metabolite;
NMDA receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antofine | | alkaloid antibiotic;
alkaloid;
aromatic ether;
organic heteropentacyclic compound | angiogenesis inhibitor;
anti-inflammatory agent;
antimicrobial agent;
antineoplastic agent;
antiviral agent;
phytotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xanthohumol | | aromatic ether;
chalcones;
polyphenol | anti-HIV-1 agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vedelianin | | cyclic ether;
organic heterotricyclic compound;
resorcinols;
stilbenoid | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| s 1033 | | (trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amygdalin | | amygdalin | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trilostane | | 17beta-hydroxy steroid;
3-hydroxy steroid;
androstanoid;
epoxy steroid;
nitrile | abortifacient;
antineoplastic agent;
EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leuprolide acetate | | acetate salt | antineoplastic agent;
gonadotropin releasing hormone agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leuprolide | | oligopeptide | anti-estrogen;
antineoplastic agent;
gonadotropin releasing hormone agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mercaptopurine | | aryl thiol;
purines;
thiocarbonyl compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,3',4,5'-tetrahydroxystilbene | | catechols;
polyphenol;
resorcinols;
stilbenol | antineoplastic agent;
apoptosis inducer;
geroprotector;
hypoglycemic agent;
plant metabolite;
protein kinase inhibitor;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| iFSP1 | | aromatic amine;
nitrile;
primary amino compound;
pyridobenzimidazole;
toluenes | antineoplastic agent;
ferroptosis inducer;
ferroptosis suppressor protein 1 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-iodo-6-phenylpyrimidine | | biaryl;
organoiodine compound;
pyrimidines | antineoplastic agent;
apoptosis inducer;
macrophage migration inhibitory factor inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oncrasin-1 | | arenecarbaldehyde;
indoles;
monochlorobenzenes | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| curcumin | | aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cct018159 | | benzodioxine;
pyrazoles;
resorcinols | antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulindac | | monocarboxylic acid;
organofluorine compound;
sulfoxide | analgesic;
antineoplastic agent;
antipyretic;
apoptosis inducer;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug;
tocolytic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aurapten | | coumarins;
monoterpenoid | antihypertensive agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
dopaminergic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
gamma-secretase modulator;
gastrointestinal drug;
hepatoprotective agent;
matrix metalloproteinase inhibitor;
neuroprotective agent;
plant metabolite;
PPARalpha agonist;
vulnerary | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xl147 | | aromatic amine;
benzothiadiazole;
quinoxaline derivative;
sulfonamide | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mcb-613 | | cyclic ketone;
enone;
pyridines | antineoplastic agent;
steroid receptor coactivator stimulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thioguanine anhydrous | | 2-aminopurines | anticoronaviral agent;
antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamoxifen | | stilbenoid;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stattic | | 1-benzothiophenes;
C-nitro compound;
sulfone | antineoplastic agent;
radiosensitizing agent;
STAT3 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| krn 7000 | | glycophytoceramide;
N-acyl-beta-D-galactosylphytosphingosine | allergen;
antigen;
antineoplastic agent;
epitope;
immunological adjuvant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 10058-F4 | | olefinic compound;
thiazolidinone | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monastrol | | enoate ester;
ethyl ester;
phenols;
racemate;
thioureas | antileishmanial agent;
antimitotic;
antineoplastic agent;
EC 3.5.1.5 (urease) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| toremifene | | aromatic ether;
organochlorine compound;
tertiary amine | antineoplastic agent;
bone density conservation agent;
estrogen antagonist;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| u 0126 | | aryl sulfide;
dinitrile;
enamine;
substituted aniline | antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
osteogenesis regulator;
vasoconstrictor agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beauvericin | | cyclodepsipeptide | antibiotic insecticide;
antifungal agent;
antineoplastic agent;
apoptosis inhibitor;
fungal metabolite;
ionophore;
mycotoxin;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelarabine | | beta-D-arabinoside;
monosaccharide derivative;
purine nucleoside | antineoplastic agent;
DNA synthesis inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 387032 | | 1,3-oxazoles;
1,3-thiazoles;
organic sulfide;
piperidinecarboxamide;
secondary carboxamide | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manool | | labdane diterpenoid;
tertiary alcohol | antibacterial agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amrubicin | | anthracycline antibiotic;
methyl ketone;
primary amino compound;
quinone;
tetracenes | antineoplastic agent;
prodrug;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ospemifene | | aromatic ether;
organochlorine compound;
primary alcohol | anti-inflammatory agent;
antineoplastic agent;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tandutinib | | aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
piperidines;
quinazolines;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dasatinib | | 1,3-thiazoles;
aminopyrimidine;
monocarboxylic acid amide;
N-(2-hydroxyethyl)piperazine;
N-arylpiperazine;
organochlorine compound;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emetine dihydrochloride | | hydrochloride | anticoronaviral agent;
antimalarial;
antineoplastic agent;
antiprotozoal drug;
antiviral agent;
autophagy inhibitor;
emetic;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bigelovin | | acetate ester;
cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
sesquiterpene lactone | antineoplastic agent;
apoptosis inducer;
immunomodulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zd 6474 | | aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 663536 | | aryl sulfide;
indoles;
monocarboxylic acid;
monochlorobenzenes | antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
leukotriene antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione | | benzenes;
thiadiazolidine | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sc 560 | | aromatic ether;
monochlorobenzenes;
organofluorine compound;
pyrazoles | angiogenesis modulating agent;
antineoplastic agent;
apoptosis inducer;
cyclooxygenase 1 inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alsterpaullone | | C-nitro compound;
caprolactams;
organic heterotetracyclic compound | anti-HIV-1 agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginkgetin | | biflavonoid;
hydroxyflavone;
methoxyflavone;
ring assembly | anti-HSV-1 agent;
antineoplastic agent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eupatilin | | dihydroxyflavone;
trimethoxyflavone | anti-inflammatory agent;
anti-ulcer drug;
antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quercetin | | 7-hydroxyflavonol;
pentahydroxyflavone | antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| biochanin a | | 4'-methoxyisoflavones;
7-hydroxyisoflavones | antineoplastic agent;
EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vitexin | | C-glycosyl compound;
trihydroxyflavone | antineoplastic agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
plant metabolite;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| apigenin | | trihydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| luteolin | | 3'-hydroxyflavonoid;
tetrahydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
c-Jun N-terminal kinase inhibitor;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
immunomodulator;
nephroprotective agent;
plant metabolite;
radical scavenger;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| calcitriol | | D3 vitamins;
hydroxycalciol;
triol | antineoplastic agent;
antipsoriatic;
bone density conservation agent;
calcium channel agonist;
calcium channel modulator;
hormone;
human metabolite;
immunomodulator;
metabolite;
mouse metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| herbacetin | | 7-hydroxyflavonol;
pentahydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
apoptosis inducer;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hymecromone | | hydroxycoumarin | antineoplastic agent;
hyaluronic acid synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysoeriol | | monomethoxyflavone;
trihydroxyflavone | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dexmedetomidine | | trihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bryostatin 1 | | acetate ester;
bryostatins;
cyclic hemiketal;
enoate ester;
methyl ester;
organic heterotetracyclic compound;
secondary alcohol | alpha-secretase activator;
anti-HIV-1 agent;
antineoplastic agent;
marine metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quercetin 3-o-glucopyranoside | | beta-D-glucoside;
monosaccharide derivative;
quercetin O-glucoside;
tetrahydroxyflavone | antineoplastic agent;
antioxidant;
antipruritic drug;
bone density conservation agent;
geroprotector;
histamine antagonist;
osteogenesis regulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin d2 | | prostaglandins J;
secondary alcohol | antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| genistein | | 7-hydroxyisoflavones | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrvinium | | quinolinium ion | anthelminthic drug;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclobenzaprine | | 9,11,13-octadecatrienoic acid | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| butein | | chalcones;
polyphenol | antineoplastic agent;
antioxidant;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
geroprotector;
hypoglycemic agent;
plant metabolite;
radiosensitizing agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cucurbitacin i | | cucurbitacin;
tertiary alpha-hydroxy ketone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| daphnoretin | | aromatic ether;
hydroxycoumarin | antineoplastic agent;
antiviral agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| costunolide | | germacranolide;
heterobicyclic compound | anthelminthic drug;
antiinfective agent;
antineoplastic agent;
antiparasitic agent;
antiviral drug;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eupatolide | | gamma-lactone;
germacranolide;
homoallylic alcohol;
secondary alcohol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oleuropein | | beta-D-glucoside;
catechols;
diester;
methyl ester;
pyrans;
secoiridoid glycoside | anti-inflammatory agent;
antihypertensive agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
NF-kappaB inhibitor;
nutraceutical;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| agathisflavone | | biaryl;
biflavonoid;
hydroxyflavone | antineoplastic agent;
antiviral agent;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baicalein | | trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hormone antagonist;
plant metabolite;
prostaglandin antagonist;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysin | | 7-hydroxyflavonol;
dihydroxyflavone | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diosmetin | | 3'-hydroxyflavonoid;
monomethoxyflavone;
trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
bone density conservation agent;
cardioprotective agent;
plant metabolite;
tropomyosin-related kinase B receptor agonist;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hinokiflavone | | aromatic ether;
biflavonoid;
hydroxyflavone | antineoplastic agent;
metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hispidulin | | monomethoxyflavone;
trihydroxyflavone | anti-inflammatory agent;
anticonvulsant;
antineoplastic agent;
antioxidant;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gartanin | | polyphenol;
xanthones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mangostin | | aromatic ether;
phenols;
xanthones | antimicrobial agent;
antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| norathyriol | | polyphenol;
xanthones | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| morin | | 7-hydroxyflavonol;
pentahydroxyflavone | angiogenesis modulating agent;
anti-inflammatory agent;
antibacterial agent;
antihypertensive agent;
antineoplastic agent;
antioxidant;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
hepatoprotective agent;
metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| morusin | | extended flavonoid;
trihydroxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| myricetin | | 7-hydroxyflavonol;
hexahydroxyflavone | antineoplastic agent;
antioxidant;
cyclooxygenase 1 inhibitor;
food component;
geroprotector;
hypoglycemic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| robustaflavone | | biflavonoid;
hydroxyflavone;
ring assembly | anti-HBV agent;
antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tricetin | | pentahydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wogonin | | dihydroxyflavone;
monomethoxyflavone | angiogenesis inhibitor;
antineoplastic agent;
cyclooxygenase 2 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| daidzein | | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
phytoestrogen;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| astringin | | beta-D-glucoside;
monosaccharide derivative;
polyphenol;
stilbenoid | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pterostilbene | | diether;
methoxybenzenes;
stilbenol | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
hypoglycemic agent;
neuroprotective agent;
neurotransmitter;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irilone | | hydroxyisoflavone;
organic heterotricyclic compound;
oxacycle | antineoplastic agent;
immunomodulator;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| caffeic acid phenethyl ester | | alkyl caffeate ester | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiviral agent;
immunomodulator;
metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wedelolactone | | aromatic ether;
coumestans;
delta-lactone;
polyphenol | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| maytansine | | alpha-amino acid ester;
carbamate ester;
epoxide;
maytansinoid;
organic heterotetracyclic compound;
organochlorine compound | antimicrobial agent;
antimitotic;
antineoplastic agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rottlerin | | aromatic ketone;
benzenetriol;
chromenol;
enone;
methyl ketone | anti-allergic agent;
antihypertensive agent;
antineoplastic agent;
apoptosis inducer;
K-ATP channel agonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tectochrysin | | monohydroxyflavone;
monomethoxyflavone | antidiarrhoeal drug;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plaunotol | | diterpenoid;
primary alcohol | anti-ulcer drug;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
nephroprotective agent;
plant metabolite;
vulnerary | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tranilast | | amidobenzoic acid;
cinnamamides;
dimethoxybenzene;
secondary carboxamide | anti-allergic agent;
anti-asthmatic drug;
antineoplastic agent;
aryl hydrocarbon receptor agonist;
calcium channel blocker;
hepatoprotective agent;
nephroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tocotrienol, beta | | tocotrienol;
vitamin E | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamma-tocotrienol | | tocotrienol;
vitamin E | antineoplastic agent;
antioxidant;
apoptosis inducer;
hepatoprotective agent;
plant metabolite;
radiation protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tocotrienol, delta | | tocotrienol;
vitamin E | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
bone density conservation agent;
NF-kappaB inhibitor;
plant metabolite;
radiation protective agent;
Saccharomyces cerevisiae metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4'-hydroxychalcone | | chalcones;
phenols | anti-inflammatory agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isotretinoin | | retinoic acid | antineoplastic agent;
keratolytic drug;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9,11-linoleic acid | | octadeca-9,11-dienoic acid | anti-inflammatory agent;
antiatherogenic agent;
antineoplastic agent;
apoptosis inducer;
bacterial xenobiotic metabolite;
human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camostat mesylate | | methanesulfonate salt | anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sirolimus | | antibiotic antifungal drug;
cyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
organic heterotricyclic compound;
secondary alcohol | antibacterial drug;
anticoronaviral agent;
antineoplastic agent;
bacterial metabolite;
geroprotector;
immunosuppressive agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3',4',7-trihydroxyisoflavone | | 7-hydroxyisoflavones | antineoplastic agent;
EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alvocidib | | dihydroxyflavone;
hydroxypiperidine;
monochlorobenzenes;
tertiary amino compound | antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fenretinide | | monocarboxylic acid amide;
retinoid | antineoplastic agent;
antioxidant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| geldanamycin | | 1,4-benzoquinones;
ansamycin;
carbamate ester;
organic heterobicyclic compound | antimicrobial agent;
antineoplastic agent;
antiviral agent;
cysteine protease inhibitor;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-oxoretinol | | cyclic ketone;
enone;
primary allylic alcohol;
retinoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid | | benzoic acids;
naphthalenes;
retinoid | antineoplastic agent;
retinoic acid receptor agonist;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vinorelbine | | acetate ester;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
ring assembly;
vinca alkaloid | antineoplastic agent;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| centaureidin | | trihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,3'-di-o-methylquercetin | | 3'-methoxyflavones;
dimethoxyflavone;
trihydroxyflavone | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethyl caffeate | | alkyl caffeate ester;
ethyl ester;
hydroxycinnamic acid | anti-inflammatory agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| andrographolide | | carbobicyclic compound;
gamma-lactone;
labdane diterpenoid;
primary alcohol;
secondary alcohol | anti-HIV agent;
anti-inflammatory drug;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isoginkgetin | | aromatic ether;
biflavonoid | antineoplastic agent;
EC 3.4.24.35 (gelatinase B) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cudraflavone c | | tetrahydroxyflavone | antibacterial agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neobavaisoflavone | | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
plant metabolite;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neoglycyrol | | aromatic ether;
coumestans;
delta-lactone;
polyphenol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one | | dihydroxyflavone;
monomethoxyflavone | antineoplastic agent;
EC 1.14.13.39 (nitric oxide synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiraeoside | | beta-D-glucoside;
flavonols;
monosaccharide derivative;
quercetin O-glucoside;
tetrahydroxyflavone | antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhamnazin | | aromatic ether;
dimethoxyflavone;
phenols;
trihydroxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oridonin | | cyclic hemiketal;
enone;
ent-kaurane diterpenoid;
organic heteropentacyclic compound;
secondary alcohol | angiogenesis inhibitor;
anti-asthmatic agent;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 166866 | | biaryl;
dimethoxybenzene;
primary arylamine;
pyridopyrimidine;
ureas | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bosutinib | | aminoquinoline;
aromatic ether;
dichlorobenzene;
N-methylpiperazine;
nitrile;
tertiary amino compound | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| semaxinib | | olefinic compound;
oxindoles;
pyrroles | angiogenesis modulating agent;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| su 11248 | | monocarboxylic acid amide;
pyrroles | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
immunomodulator;
neuroprotective agent;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| palbociclib | | aminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitoguazone | | guanidines;
hydrazone | antineoplastic agent;
apoptosis inducer;
EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| reumycin | | carbonyl compound;
pyrimidotriazine | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ergosterol-5,8-peroxide | | 3beta-sterol;
ergostanoid;
organic peroxide;
phytosterols | antimycobacterial drug;
antineoplastic agent;
metabolite;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ermanin | | dihydroxyflavone;
dimethoxyflavone | anti-inflammatory agent;
antimycobacterial drug;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| romidepsin | | cyclodepsipeptide;
heterocyclic antibiotic;
organic disulfide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulindac sulfide | | aryl sulfide;
monocarboxylic acid;
organofluorine compound | antineoplastic agent;
apoptosis inducer;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bay 11-7085 | | benzenes;
nitrile;
sulfone | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.11.10 (IkappaB kinase) inhibitor;
ferroptosis inducer;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| macluraxanthone b | | phenols;
xanthones | anti-HIV agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flavokawain b | | chalcones;
dimethoxybenzene;
phenols | anti-inflammatory agent;
antileishmanial agent;
antineoplastic agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamsulosin hydrochloride | | hydrochloride | alpha-adrenergic antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| batimastat | | hydroxamic acid;
L-phenylalanine derivative;
organic sulfide;
secondary carboxamide;
thiophenes;
triamide | angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glyceryl behenate | | 1-monoglyceride;
fatty acid ester | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jaceosidin | | dimethoxyflavone;
trihydroxyflavone | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7,3'-trihydroxy-3,4'-dimethoxyflavone | | dimethoxyflavone;
trihydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pederin | | cyclic ketal;
diol;
oxanes;
polyketide;
secondary alcohol;
secondary carboxamide | antimitotic;
antineoplastic agent;
bacterial metabolite;
vesicant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| artocarpin lectin | | monomethoxyflavone;
trihydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cisplatin | | diamminedichloroplatinum | antineoplastic agent;
apoptosis inducer;
cross-linking reagent;
ferroptosis inducer;
genotoxin;
mutagen;
nephrotoxin;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bleomycin | | bleomycin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-aminopropionitrile fumarate (2:1) | | fumarate salt | antineoplastic agent;
antirheumatic drug;
collagen cross-linking inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamma-mangostin | | phenols;
xanthones | antineoplastic agent;
plant metabolite;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| demethoxycurcumin | | beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cystothiazole a | | 1,3-thiazoles;
biaryl;
enoate ester;
enol ether;
methyl ester;
organonitrogen heterocyclic antibiotic | antifungal agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lespenefril | | alpha-L-rhamnoside;
dihydroxyflavone;
glycosyloxyflavone;
monosaccharide derivative;
polyphenol | anti-inflammatory agent;
antidepressant;
antineoplastic agent;
apoptosis inducer;
bone density conservation agent;
hypoglycemic agent;
immunomodulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baohuoside i | | glycosyloxyflavone | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| arglabin | | epoxide;
gamma-lactone;
organic heterotetracyclic compound;
sesquiterpene lactone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one | | enone;
pyridines | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ma-1 | | carboxamidine;
organochlorine compound;
pyrimidone;
pyrrolidines | antineoplastic agent;
EC 2.4.2.4 (thymidine phosphorylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| apratoxin a | | 1,3-thiazoles;
apratoxin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| coronardine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound | antileishmanial agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ascofuranone | | dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid;
tetrahydrofuranone | angiogenesis inhibitor;
antilipemic drug;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| columbianadin | | alpha,beta-unsaturated carboxylic ester;
furanocoumarin | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
hepatoprotective agent;
plant metabolite;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| germacrone | | germacrane sesquiterpenoid;
olefinic compound | androgen antagonist;
anti-inflammatory agent;
antifeedant;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
antioxidant;
antitussive;
antiviral agent;
apoptosis inducer;
autophagy inducer;
hepatoprotective agent;
insecticide;
neuroprotective agent;
plant metabolite;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhizoxin | | 1,3-oxazoles;
epoxide;
macrolide antibiotic | antimitotic;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sibiromycin | | aminoglycoside antibiotic;
hemiaminal;
phenols;
pyrrolobenzodiazepine | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bryostatin 2 | | bryostatins;
cyclic hemiketal;
enoate ester;
methyl ester;
organic heterotetracyclic compound;
secondary alcohol | antineoplastic agent;
marine metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manumycin | | enamide;
epoxide;
organic heterobicyclic compound;
polyketide;
secondary carboxamide;
tertiary alcohol | antiatherosclerotic agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thermozymocidin | | alpha-amino fatty acid;
hydroxy monocarboxylic acid;
non-proteinogenic alpha-amino acid;
sphingoid | antifungal agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor;
fungal metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asukamycin | | enamide;
epoxide;
organic heterobicyclic compound;
polyketide;
secondary carboxamide;
tertiary alcohol | antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| everolimus | | cyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
primary alcohol;
secondary alcohol | anticoronaviral agent;
antineoplastic agent;
geroprotector;
immunosuppressive agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 13(S)-HODE | | HODE | antineoplastic agent;
human xenobiotic metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ixabepilone | | 1,3-thiazoles;
beta-hydroxy ketone;
epoxide;
lactam;
macrocycle | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| axitinib | | aryl sulfide;
benzamides;
indazoles;
pyridines | antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvianolic acid B | | 1-benzofurans;
catechols;
dicarboxylic acid;
enoate ester;
polyphenol | anti-inflammatory agent;
antidepressant;
antineoplastic agent;
antioxidant;
apoptosis inducer;
autophagy inhibitor;
cardioprotective agent;
hepatoprotective agent;
hypoglycemic agent;
neuroprotective agent;
osteogenesis regulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 744832 | | benzenes;
ether;
isopropyl ester;
secondary carboxamide;
sulfone;
thiol | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sophoraflavanone a | | (2S)-flavan-4-one;
4'-hydroxyflavanones;
trihydroxyflavanone | antibacterial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tanespimycin | | 1,4-benzoquinones;
ansamycin;
carbamate ester;
organic heterobicyclic compound;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manzamine a | | alkaloid;
beta-carbolines;
isoquinolines | animal metabolite;
anti-HSV-1 agent;
antimalarial;
antineoplastic agent;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aureothin | | 4-pyranones;
C-nitro compound;
ketene acetal;
olefinic compound;
oxolanes | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiparasitic agent;
bacterial metabolite;
EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fostriecin | | 2-pyranones;
olefinic compound;
phosphate monoester;
polyketide;
primary allylic alcohol;
secondary allylic alcohol;
triol | antineoplastic agent;
apoptosis inhibitor;
bacterial metabolite;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| artesunate | | artemisinin derivative;
cyclic acetal;
dicarboxylic acid monoester;
hemisuccinate;
semisynthetic derivative;
sesquiterpenoid | antimalarial;
antineoplastic agent;
ferroptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ru 58668 | | 17beta-hydroxy steroid;
3-hydroxy steroid;
aromatic ether;
organofluorine compound;
sulfone | anti-estrogen;
antineoplastic agent;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| soblidotin | | tetrapeptide | antineoplastic agent;
apoptosis inducer;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-elemene | | beta-elemene | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| laulimalide | | carboxylic ester;
epoxide;
macrolide;
secondary alcohol;
secondary allylic alcohol | animal metabolite;
antimitotic;
antineoplastic agent;
marine metabolite;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jwh-133 | | benzochromene;
dibenzopyran;
organic heterotricyclic compound | analgesic;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inhibitor;
CB2 receptor agonist;
opioid analgesic;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| belinostat | | hydroxamic acid;
olefinic compound;
sulfonamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| on 01910 | | N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.21 (polo kinase) inhibitor;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| panobinostat | | cinnamamides;
hydroxamic acid;
methylindole;
secondary amino compound | angiogenesis modulating agent;
antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bml 210 | | dicarboxylic acid diamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bufalin | | 14beta-hydroxy steroid;
3beta-hydroxy steroid | animal metabolite;
anti-inflammatory agent;
antineoplastic agent;
cardiotonic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-solanine | | glycoalkaloid;
organic heterohexacyclic compound;
steroid saponin;
trisaccharide derivative | antineoplastic agent;
apoptosis inducer;
phytotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhosin | | D-tryptophan derivative;
hydrazone;
quinoxaline derivative | antineoplastic agent;
RhoA inhibitor;
RhoC inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| s-allylcysteine | | L-alpha-amino acid zwitterion;
S-hydrocarbyl-L-cysteine | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxy-9-cis-octadecenoic acid | | 2-hydroxy fatty acid;
hydroxy monounsaturated fatty acid;
long-chain fatty acid | antihypertensive agent;
antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dolastatin 10 | | 1,3-thiazoles;
tetrapeptide | animal metabolite;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plitidepsin | | didemnin | anticoronaviral agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abiraterone acetate | | pyridines;
sterol ester | antineoplastic agent;
EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lenvatinib | | aromatic amide;
aromatic ether;
cyclopropanes;
monocarboxylic acid amide;
monochlorobenzenes;
phenylureas;
quinolines | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist;
orphan drug;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 716970 | | aromatic amine;
aromatic ether;
indolecarboxamide;
organochlorine compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 0325901 | | difluorobenzene;
hydroxamic acid ester;
monofluorobenzenes;
organoiodine compound;
propane-1,2-diols;
secondary amino compound | antineoplastic agent;
EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| midostaurin | | benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jasplakinolide | | cyclodepsipeptide;
phenols | actin polymerisation inducer;
animal metabolite;
antifungal agent;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| muromonab-cd3 | | alkaloid;
macrocycle;
organic heteropentacyclic compound;
organonitrogen heterocyclic compound;
oxacycle;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
IP3 receptor antagonist;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside m1 | | 12beta-hydroxy steroid;
3beta-hydroxy-4,4-dimethylsteroid;
3beta-hydroxy steroid;
beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cabazitaxel | | tetracyclic diterpenoid | antineoplastic agent;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elisidepsin | | cyclodepsipeptide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fr 148083 | | aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mocetinostat | | aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tln 4601 | | dibenzodiazepine;
farnesane sesquiterpenoid;
olefinic compound;
secondary amine;
triol | antineoplastic agent;
antioxidant;
cathepsin L (EC 3.4.22.15) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| scio-469 | | aromatic amide;
aromatic ketone;
chloroindole;
dicarboxylic acid diamide;
indolecarboxamide;
monofluorobenzenes;
N-acylpiperazine;
N-alkylpiperazine | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tmc-95a | | indoles;
lactam;
macrocycle;
phenols;
secondary alcohol;
tertiary alcohol | antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
fungal metabolite;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cp 724714 | | 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
hepatotoxic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-methoxycanthin-6-one | | aromatic ether;
indole alkaloid;
organic heterotetracyclic compound | antineoplastic agent;
antiplasmodial drug;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| topopyrone c | | naphthochromene;
p-quinones;
phenols | antimicrobial agent;
antineoplastic agent;
antiviral agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pi103 | | aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride | | hydrochloride;
iminium salt | antineoplastic agent;
EC 2.4.2.4 (thymidine phosphorylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hmr 1275 | | hydrochloride | antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zm 447439 | | aromatic ether;
benzamides;
morpholines;
polyether;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
Aurora kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hki 272 | | nitrile;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside f2 | | 12beta-hydroxy steroid;
beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rg3 | | ginsenoside;
glycoside;
tetracyclic triterpenoid | angiogenesis modulating agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| es-285 | | amino alcohol;
sphingoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nidulalin a | | methyl ester;
phenols;
xanthones | antimicrobial agent;
antineoplastic agent;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hypothemycin | | aromatic ether;
diol;
enone;
epoxide;
macrolide;
phenols;
polyketide;
secondary alpha-hydroxy ketone | antifungal agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rucaparib | | azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jte 607 | | hydrochloride | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
cardioprotective agent;
CPSF3 inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pasireotide | | homodetic cyclic peptide;
peptide hormone | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| npi 2358 | | 2,5-diketopiperazines;
benzenes;
imidazoles;
olefinic compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rubraxanthone | | aromatic ether;
polyphenol;
xanthones | antibacterial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| NNC 55-0396 (free base) | | benzimidazoles;
cyclopropanecarboxylate ester;
organofluorine compound;
tertiary amino compound;
tetralins | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
potassium channel blocker;
T-type calcium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sr 11302 | | alpha,beta-unsaturated monocarboxylic acid;
retinoid;
toluenes | antineoplastic agent;
AP-1 antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sch 51344 | | aromatic amine;
aromatic ether;
primary alcohol;
pyrazoloquinoline;
secondary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid | | 11-oxo steroid;
3-oxo steroid;
7-oxo steroid;
ergostanoid;
monocarboxylic acid;
steroid acid | anti-inflammatory agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| osu 03012 | | antibiotic antifungal drug;
aromatic amide;
glycine derivative;
organofluorine compound;
phenanthrenes;
pyrazoles | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly2090314 | | diazepinoindole;
imidazopyridine;
maleimides;
monofluorobenzenes;
piperidinecarboxamide;
ureas | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cerberin | | acetate ester;
cardenolide glycoside;
monosaccharide derivative | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pateamine a | | 1,3-thiazoles;
macrodiolide;
olefinic compound;
primary amino compound;
tertiary amino compound | antineoplastic agent;
antiviral agent;
eukaryotic initiation factor 4F inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-hydroxytaxol | | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| masitinib | | 1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines | antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| avenanthramide b | | amidobenzoic acid;
cinnamamides;
monohydroxybenzoic acid;
monomethoxybenzene;
phenols;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
phytoalexin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ageladine a | | alkaloid;
aromatic amine;
imidazopyridine;
organobromine compound;
pyrroles | angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly-2157299 | | aromatic amide;
methylpyridines;
monocarboxylic acid amide;
pyrrolopyrazole;
quinolines | antineoplastic agent;
TGFbeta receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pazopanib | | aminopyrimidine;
indazoles;
sulfonamide | angiogenesis modulating agent;
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 6244 | | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monochlorobenzenes;
organofluorine compound;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd2858 | | aromatic amine;
N-methylpiperazine;
pyrazines;
pyridines;
secondary carboxamide;
sulfonamide | antineoplastic agent;
bone density conservation agent;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bibw 2992 | | aromatic ether;
enamide;
furans;
monochlorobenzenes;
organofluorine compound;
quinazolines;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bl1521 | | enamide;
hydroxamic acid;
monocarboxylic acid amide | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jte 013 | | chloropyridine;
pyrazolopyridine | anti-asthmatic agent;
anti-inflammatory agent;
antineoplastic agent;
osteogenesis regulator;
pro-angiogenic agent;
sphingosine-1-phosphate receptor 2 antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| holomycin | | acetamides;
dithiolopyrrolone antibiotic | antibacterial agent;
antineoplastic agent;
bacterial metabolite;
chelator;
EC 2.7.7.6 (RNA polymerase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| binimetinib | | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monofluorobenzenes;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aee 788 | | 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| saracatinib | | aromatic ether;
benzodioxoles;
diether;
N-methylpiperazine;
organochlorine compound;
oxanes;
quinazolines;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crenolanib | | aminopiperidine;
aromatic ether;
benzimidazoles;
oxetanes;
quinolines;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trilobacin | | butenolide;
polyketide;
triol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manassantin b | | benzodioxoles;
dimethoxybenzene;
lignan;
oxolanes;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pha 665752 | | dichlorobenzene;
enamide;
indolones;
N-acylpyrrolidine;
pyrrolecarboxamide;
secondary carboxamide;
sulfone;
tertiary carboxamide | antineoplastic agent;
c-Met tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| PB28 | | aromatic ether;
piperazines;
tetralins | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tmc-95b | | indoles;
lactam;
macrocycle;
phenols;
secondary alcohol;
tertiary alcohol | antimicrobial agent;
antineoplastic agent;
fungal metabolite;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fr 901464 | | acetate ester;
cyclic hemiketal;
monocarboxylic acid amide;
pyrans;
spiro-epoxide | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vinflunine | | acetate ester;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
semisynthetic derivative;
vinca alkaloid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| homocamptothecin | | epsilon-lactone;
organic heteropentacyclic compound;
organonitrogen heterocyclic compound;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside | | aromatic ether;
benzyl alcohols;
beta-D-glucoside;
monosaccharide derivative;
primary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jaspamide b | | cyclodepsipeptide;
organobromine compound | animal metabolite;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ossamycin | | cyclic hemiketal;
macrolide antibiotic;
organic heterotetracyclic compound;
secondary alcohol;
spiroketal;
tertiary alcohol | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nigranoic acid | | dicarboxylic acid;
tetracyclic triterpenoid | antineoplastic agent;
HIV-1 reverse transcriptase inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| esculeoside a | | azaspiro compound;
oxaspiro compound;
saponin;
steroid alkaloid;
steroid saponin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azadirone | | acetate ester;
cyclic terpene ketone;
furans;
limonoid;
tetracyclic triterpenoid | antineoplastic agent;
antiplasmodial drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| iejimalide b | | ether;
formamides;
macrolide | antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| migrastatin | | ether;
macrolide antibiotic;
piperidones;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cembra-2,7,11-triene-4,6-diol | | cembrane diterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)-9h-xanthen-9-one | | polyphenol;
xanthones | anti-inflammatory agent;
antineoplastic agent;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| regorafenib | | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide | antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| at 7867 | | monochlorobenzenes;
piperidines;
pyrazoles | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ym 155 | | organic bromide salt | antineoplastic agent;
apoptosis inducer;
survivin suppressant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bielschowskysin | | acetate ester;
cyclic acetal;
diterpenoid;
gamma-lactone;
organic heterohexacyclic compound | antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| erastin | | aromatic ether;
diether;
monochlorobenzenes;
N-acylpiperazine;
N-alkylpiperazine;
quinazolines;
tertiary carboxamide | antineoplastic agent;
ferroptosis inducer;
voltage-dependent anion channel inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt-737 | | aromatic amine;
aryl sulfide;
biphenyls;
C-nitro compound;
monochlorobenzenes;
N-arylpiperazine;
N-sulfonylcarboxamide;
secondary amino compound;
tertiary amino compound | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brivanib | | aromatic ether;
diether;
fluoroindole;
pyrrolotriazine;
secondary alcohol | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
drug metabolite;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rx-3117 | | organofluorine compound;
primary allylic alcohol;
triol | antimetabolite;
antineoplastic agent;
apoptosis inducer;
DNA synthesis inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ascochlorin | | cyclohexanones;
dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid | angiogenesis inhibitor;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiculoic acid a | | carbobicyclic compound;
cyclic ketone;
oxo monocarboxylic acid;
styrenes | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide | | D-valine derivative;
hydroxamic acid | antineoplastic agent;
autophagy inducer;
EC 3.4.24.24 (gelatinase A) inhibitor;
melanin synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| at 7519 | | dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ym 216391 | | 1,3-oxazoles;
1,3-thiazoles;
azamacrocycle;
benzenes;
heterodetic cyclic peptide | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marizomib | | beta-lactone;
gamma-lactam;
organic heterobicyclic compound;
organochlorine compound;
salinosporamide | antineoplastic agent;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| er-086526 | | cyclic ketal;
cyclic ketone;
macrocycle;
polycyclic ether;
polyether;
primary amino compound | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| obolactone | | 2-pyranones;
4-pyranones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| episilvestrol | | dioxanes;
ether;
methyl ester;
organic heterotricyclic compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt 869 | | aromatic amine;
indazoles;
phenylureas | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 1152 | | anilide;
monoalkyl phosphate;
monofluorobenzenes;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pf 00299804 | | enamide;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ki11502 | | aromatic ether;
benzamides;
quinolines;
thioureas | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carfilzomib | | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | | aminopyridine;
aromatic ether;
dichlorobenzene;
organofluorine compound;
pyrazolylpiperidine;
racemate | antineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| idelalisib | | aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crizotinib | | 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | antineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zstk474 | | benzimidazoles;
morpholines;
organofluorine compound;
triamino-1,3,5-triazine | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trametinib | | acetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lyoniresinol | | dimethoxybenzene;
lignan;
polyphenol;
primary alcohol;
tetralins | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GDC-0879 | | indanes;
ketoxime;
primary alcohol;
pyrazoles;
pyridines | antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physalin b | | enone;
lactone;
organic heteroheptacyclic compound;
physalin | antimalarial;
antimicrobial agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amrubicinol | | diastereoisomeric mixture;
quinone;
secondary alcohol;
tetracenes | antineoplastic agent;
apoptosis inducer;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| silvestrol | | dioxanes;
ether;
methyl ester;
organic heterotricyclic compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| at 13387 | | benzamides;
isoindoles;
N-alkylpiperazine;
resorcinols;
tertiary carboxamide | antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cytotrienin a | | cyclopropanecarboxylate ester;
ether;
hydroquinones;
lactam;
macrocycle;
secondary alcohol | antibacterial agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dactolisib | | imidazoquinoline;
nitrile;
quinolines;
ring assembly;
ureas | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bgt226 | | aromatic ether;
imidazoquinoline;
N-arylpiperazine;
organofluorine compound;
pyridines | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2'-methoxykurarinone | | 4'-hydroxyflavanones;
dihydroxyflavanone;
dimethoxyflavanone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gedunin | | acetate ester;
enone;
epoxide;
furans;
lactone;
limonoid;
organic heteropentacyclic compound;
pentacyclic triterpenoid | antimalarial;
antineoplastic agent;
Hsp90 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monascin | | alpha,beta-unsaturated ketone;
gamma-lactone;
organic heterotricyclic compound;
polyketide | antilipemic drug;
antineoplastic agent;
fungal metabolite;
PPARgamma agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monascorubrin | | azaphilone;
enone;
gamma-lactone;
polyketide;
triketone | anti-inflammatory agent;
antineoplastic agent;
biological pigment;
food colouring;
fungal metabolite;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one | | alkaloid;
chromones;
hydroxypiperidine;
resorcinols;
tertiary amino compound | anti-inflammatory agent;
anti-ulcer drug;
anticholesteremic drug;
antileishmanial agent;
antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
fungal metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| SYC-435 | | benzenes;
cyclic hydroxamic acid;
pyridone | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ligstroside | | beta-D-glucoside;
diester;
methyl ester;
phenols;
pyrans;
secoiridoid glycoside | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mogrol | | hydroxy seco-steroid;
tetracyclic triterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| simalikalactone D | | cyclic ether;
delta-lactone;
enone;
organic heteropentacyclic compound;
quassinoid;
secondary alcohol;
secondary alpha-hydroxy ketone;
triol | antimalarial;
antineoplastic agent;
antiviral agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methyl-5-pentylbenzene-1,3-diol | | resorcinols | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mdv 3100 | | (trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 1152-hqpa | | anilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| adonixanthin | | carotenone;
cyclic ketone;
secondary alcohol | algal metabolite;
animal metabolite;
antineoplastic agent;
bacterial metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| schweinfurthin g | | cyclic ether;
organic heterotricyclic compound;
resorcinols;
stilbenoid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abarelix | | polypeptide | antineoplastic agent;
hormone antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| forapin | | peptidyl amide;
polypeptide | animal metabolite;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.13 (protein kinase C) inhibitor;
hepatoprotective agent;
neuroprotective agent;
venom | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gastrin 17 | | gastrin | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gdc-0973 | | aromatic amine;
difluorobenzene;
N-acylazetidine;
organoiodine compound;
piperidines;
secondary amino compound;
tertiary alcohol | antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| buparlisib | | aminopyridine;
aminopyrimidine;
morpholines;
organofluorine compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tubocapsanolide a | | 4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
secondary alcohol;
withanolide | antineoplastic agent;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro5126766 | | aryloxypyrimidine;
coumarins;
organofluorine compound;
pyridines;
sulfamides | antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pevonedistat | | cyclopentanols;
indanes;
pyrrolopyrimidine;
secondary amino compound;
sulfamidate | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tg101209 | | N-alkylpiperazine;
N-arylpiperazine;
pyrimidines;
secondary amino compound;
sulfonamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk690693 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cnf 2024 | | 2-aminopurines;
aromatic ether;
organochlorine compound;
pyridines | antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ku 0063794 | | benzyl alcohols;
monomethoxybenzene;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| respirantin | | benzamides;
cyclodepsipeptide;
formamides;
phenols | antimicrobial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sm 164 | | benzenes;
organic heterobicyclic compound;
secondary carboxamide;
triazoles | antineoplastic agent;
apoptosis inducer;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| berkeleydione | | beta-diketone;
cyclic terpene ketone;
meroterpenoid;
methyl ester;
organic heterotetracyclic compound;
terpene lactone;
tertiary alcohol;
tertiary alpha-hydroxy ketone | antineoplastic agent;
cysteine protease inhibitor;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucidenic acid n | | cyclic terpene ketone;
dioxo monocarboxylic acid;
secondary alcohol;
tetracyclic triterpenoid | antineoplastic agent;
EC 3.1.1.8 (cholinesterase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromophycolide a | | diterpenoid;
macrolide;
organobromine compound;
phenols;
tertiary alcohol | anti-HIV agent;
antibacterial agent;
antifungal agent;
antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nnc 55-0396 | | hydrochloride | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
potassium channel blocker;
T-type calcium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| meclofenamate sodium anhydrous | | hydrate | analgesic;
anticonvulsant;
antineoplastic agent;
antipyretic;
antirheumatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brequinar sodium | | organic sodium salt | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor;
immunosuppressive agent;
pyrimidine synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| borrelidin | | aliphatic nitrile;
diol;
macrolide;
monocarboxylic acid;
secondary alcohol | antifungal agent;
antimalarial;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| olaparib | | cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plx 4720 | | aromatic ketone;
difluorobenzene;
organochlorine compound;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lcl161 | | 1,3-thiazoles;
aromatic ketone;
L-alanine derivative;
monofluorobenzenes;
N-acylpyrrolidine | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aspergillide b | | bridged compound;
cyclic ether;
macrolide;
secondary alcohol | antineoplastic agent;
Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tenovin-6 | | monocarboxylic acid amide;
tertiary amino compound;
thioureas | antineoplastic agent;
p53 activator;
Sir2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lde225 | | aminopyridine;
aromatic ether;
benzamides;
biphenyls;
morpholines;
organofluorine compound;
tertiary amino compound | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gdc 0449 | | benzamides;
monochlorobenzenes;
pyridines;
sulfone | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 754807 | | pyrazoles;
pyridines;
pyrrolidines;
pyrrolotriazine | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marinopyrrole a | | aromatic ketone;
organochlorine compound;
phenols;
pyrroles | antibacterial agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| delanzomib | | C-terminal boronic acid peptide;
phenylpyridine;
secondary alcohol;
threonine derivative | antineoplastic agent;
apoptosis inducer;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| grassypeptolide | | cyclodepsipeptide;
macrocycle | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pci 32765 | | acrylamides;
aromatic amine;
aromatic ether;
N-acylpiperidine;
pyrazolopyrimidine;
tertiary carboxamide | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ponatinib | | (trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiruchostatin b | | macrocyclic lactone;
organic disulfide;
organic heterobicyclic compound;
spiruchostatin | antineoplastic agent;
bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| AMG-208 | | aromatic ether;
quinolines;
triazolopyridazine | antineoplastic agent;
c-Met tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sch772984 | | biaryl;
indazoles;
N-acylpiperazine;
N-alkylpyrrolidine;
N-arylpiperazine;
pyridines;
pyrimidines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary amino compound;
tertiary carboxamide | analgesic;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| papuamide b | | cyclodepsipeptide;
olefinic compound;
secondary alcohol;
tertiary alcohol | anti-HIV-1 agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antroquinonol d | | enol ether;
enone;
secondary alcohol | antineoplastic agent;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quizartinib | | benzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-methoxyspirotryprostatin b | | aromatic ether;
azaspiro compound;
indole alkaloid;
indolones | antineoplastic agent;
Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| PP121 | | aromatic amine;
cyclopentanes;
pyrazolopyrimidine;
pyrrolopyridine | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| niraparib | | benzenes;
indazoles;
piperidines;
primary carboxamide | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| niraparib | | 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| navitoclax | | aryl sulfide;
monochlorobenzenes;
morpholines;
N-sulfonylcarboxamide;
organofluorine compound;
piperazines;
secondary amino compound;
sulfone;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucitanib | | aromatic ether;
cyclopropanes;
naphthalenecarboxamide;
primary amino compound;
quinolines | antineoplastic agent;
fibroblast growth factor receptor antagonist;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chondramide c | | chondramide;
indoles;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide | | aminopyrimidine;
benzamides;
morpholines;
nitrile;
secondary amino compound;
tertiary amino compound | anti-anaemic agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cetrorelix | | oligopeptide | antineoplastic agent;
GnRH antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| histrelin | | oligopeptide | antineoplastic agent;
gonadotropin releasing hormone agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cabozantinib | | aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvileucalin b | | bridged compound;
diterpenoid;
furans;
gamma-lactone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| incb-018424 | | nitrile;
pyrazoles;
pyrrolopyrimidine | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| poziotinib | | acrylamides;
aromatic ether;
dichlorobenzene;
diether;
monofluorobenzenes;
N-acylpiperidine;
quinazolines;
secondary amino compound;
substituted aniline | antineoplastic agent;
apoptosis inducer;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asp3026 | | aromatic amine;
diamino-1,3,5-triazine;
monomethoxybenzene;
N-methylpiperazine;
piperidines;
secondary amino compound;
sulfone | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 6.1.1.6 (lysine--tRNA ligase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| entrectinib | | benzamides;
difluorobenzene;
indazoles;
N-methylpiperazine;
oxanes;
secondary amino compound;
secondary carboxamide | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pexidartinib | | aminopyridine;
organochlorine compound;
organofluorine compound;
pyrrolopyridine;
secondary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| TAK-580 | | 1,3-thiazolecarboxamide;
aminopyrimidine;
chloropyridine;
organofluorine compound;
pyrimidinecarboxamide;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glasdegib | | benzimidazoles;
nitrile;
phenylureas;
piperidines | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk 2126458 | | aromatic ether;
difluorobenzene;
pyridazines;
pyridines;
quinolines;
sulfonamide | anticoronaviral agent;
antineoplastic agent;
autophagy inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ixazomib | | benzamides;
boronic acids;
dichlorobenzene;
glycine derivative | antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cx 5461 | | diazepine;
naphthyridine derivative;
organic heterotetracyclic compound;
pyrazines;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.7.6 (RNA polymerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol | | benzyl alcohols;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plx4032 | | aromatic ketone;
difluorobenzene;
monochlorobenzenes;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GDC-0623 | | hydroxamic acid ester;
imidazopyridine;
monofluorobenzenes;
organoiodine compound;
primary alcohol;
secondary amino compound;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| INDY | | benzothiazoles;
enone;
organic hydroxy compound | antineoplastic agent;
drug metabolite;
EC 2.7.12.1 (dual-specificity kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7,8-dihydroxyflavanone | | dihydroxyflavanone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dabrafenib | | 1,3-thiazoles;
aminopyrimidine;
organofluorine compound;
sulfonamide | anticoronaviral agent;
antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cblc137 | | aromatic ketone;
carbazoles;
methyl ketone;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
NF-kappaB inhibitor;
p53 activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,3-dihydro-3beta-O-sulfate withaferin A | | 27-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
epoxy steroid;
ergostanoid;
primary alcohol;
steroid sulfate;
withanolide | antineoplastic agent;
metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leachianone a | | 4'-hydroxyflavanones;
monomethoxyflavanone;
trihydroxyflavanone | antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiopental sodium | | organochlorine compound;
piperazines;
pyrimidines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| EG00229 | | benzothiadiazole;
dicarboxylic acid monoamide;
L-arginine derivative;
secondary carboxamide;
sulfonamide;
thiophenes | angiogenesis inhibitor;
antineoplastic agent;
neuropilin receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jadomycin b | | glycoside;
jadomycin;
organic heteropentacyclic compound | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
Aurora kinase inhibitor;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tak-632 | | (trifluoromethyl)benzenes;
aromatic ether;
benzothiazoles;
cyclopropylcarboxamide;
monofluorobenzenes;
nitrile;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
necroptosis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chondramide a | | chondramide;
indoles;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| englerin a | | cinnamate ester;
glycolate ester;
guaiane sesquiterpenoid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lrrk2-in1 | | aromatic amine;
aromatic ether;
N-acylpiperidine;
N-alkylpiperazine;
pyrimidobenzodiazepine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jq1 compound | | carboxylic ester;
organochlorine compound;
tert-butyl ester;
thienotriazolodiazepine | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
bromodomain-containing protein 4 inhibitor;
cardioprotective agent;
ferroptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ML-210 | | C-nitro compound;
diarylmethane;
isoxazoles;
monochlorobenzenes;
N-acylpiperazine;
N-alkylpiperazine;
tertiary carboxamide | antineoplastic agent;
EC 1.11.1.9 (glutathione peroxidase) inhibitor;
ferroptosis inducer;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eurycomanone | | cyclic ether;
delta-lactone;
enone;
organic heteropentacyclic compound;
pentol;
quassinoid;
secondary alcohol;
secondary alpha-hydroxy ketone;
tertiary alcohol | antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gilteritinib | | aromatic amine;
monomethoxybenzene;
N-methylpiperazine;
oxanes;
piperidines;
primary carboxamide;
pyrazines;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alectinib | | aromatic ketone;
morpholines;
nitrile;
organic heterotetracyclic compound;
piperidines | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ML240 | | aromatic amine;
aromatic ether;
benzimidazoles;
primary amino compound;
quinazolines;
secondary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| torin 1 | | N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt-199 | | aromatic ether;
C-nitro compound;
monochlorobenzenes;
N-alkylpiperazine;
N-arylpiperazine;
N-sulfonylcarboxamide;
oxanes;
pyrrolopyridine | antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pracinostat | | benzimidazole;
hydroxamic acid;
olefinic compound;
tertiary amino compound | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physalin f | | enone;
epoxy steroid;
lactone;
physalin | antileishmanial agent;
antimalarial;
antineoplastic agent;
apoptosis inducer;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xl765 | | aromatic amine;
aromatic ether;
benzamides;
quinoxaline derivative;
sulfonamide | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| DMH1 | | aromatic ether;
pyrazolopyrimidine;
quinolines | antineoplastic agent;
bone morphogenetic protein receptor antagonist;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| torin 2 | | aminopyridine;
organofluorine compound;
primary amino compound;
pyridoquinoline | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oligomycin a | | antibiotic antifungal agent;
diketone;
oligomycin;
pentol | antineoplastic agent;
EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor;
nematicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea | | aminopyrimidine;
dichlorobenzene;
N-alkylpiperazine;
N-arylpiperazine;
phenylureas | antineoplastic agent;
fibroblast growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid | | 11-oxo steroid;
12alpha-hydroxy steroid;
3alpha-hydroxy steroid;
7-oxo steroid;
monocarboxylic acid;
secondary alpha-hydroxy ketone;
steroid acid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid | | 11-oxo steroid;
3alpha-hydroxy steroid;
7-oxo steroid;
monocarboxylic acid;
steroid acid | antineoplastic agent;
cholinergic antagonist;
metabolite;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chir 98014 | | aminopyrimidine;
C-nitro compound;
diaminopyridine;
dichlorobenzene;
imidazoles;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
hypoglycemic agent;
tau aggregation inhibitor;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk2656157 | | biaryl;
indoles;
methylpyridines;
organofluorine compound;
pyrrolopyrimidine;
tertiary carboxamide | antineoplastic agent;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
PERK inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(2-(5-methoxy-2-oxo-2,3-dihydro-1h-indol-3-yl)ethyl)acetamide | | acetamides;
hydroxyindoles;
tryptamines | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| coumermycin | | aromatic amide;
coumarins;
glycoside;
heteroarenecarboxylate ester;
pyrroles | antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
DNA synthesis inhibitor;
Hsp90 inhibitor;
topoisomerase IV inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lfm a13 | | aromatic amide;
dibromobenzene;
enamide;
enol;
nitrile;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 2.7.11.21 (polo kinase) inhibitor;
geroprotector;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| AZD3463 | | aminopiperidine;
aminopyrimidine;
indoles;
monomethoxybenzene;
organochlorine compound;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| calicheamicin gamma(1)i | | calicheamicin;
enediyne antibiotic;
organoiodine compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asperfuranone | | 2-benzofurans;
cyclic ketone;
diol;
polyketide;
secondary alcohol;
tertiary alcohol;
tertiary alpha-hydroxy ketone | antineoplastic agent;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ceritinib | | aminopyrimidine;
aromatic ether;
organochlorine compound;
piperidines;
secondary amino compound;
sulfone | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pelabresib | | monochlorobenzenes;
organic heterotricyclic compound;
primary carboxamide | antineoplastic agent;
bromodomain-containing protein 4 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| MK-8353 | | aromatic ether;
dihydropyridine;
indazoles;
methyl sulfide;
N-alkylpyrrolidine;
pyridines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary carboxamide;
triazoles | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk2879552 | | benzenes;
benzoic acids;
cyclopropanes;
monocarboxylic acid;
piperidines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ssr128129e | | organic sodium salt | antineoplastic agent;
fibroblast growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aspergillide a | | bridged compound;
cyclic ether;
macrolide;
secondary alcohol | antineoplastic agent;
Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| capilliposide b | | alpha-L-arabinopyranoside;
bridged compound;
cyclic ether;
diol;
hexacyclic triterpenoid;
hexanoate ester;
lactol;
secondary alcohol;
tetrasaccharide derivative;
triterpenoid saponin | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brasilicardin a | | benzoate ester;
carbotricyclic compound;
diterpenoid;
N-acetyl-D-glucosaminide;
non-proteinogenic alpha-amino acid;
phenols | antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| surfactin A | | cyclodepsipeptide;
lipopeptide antibiotic;
macrocyclic lactone | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiviral agent;
metabolite;
surfactant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acp-196 | | aromatic amine;
benzamides;
imidazopyrazine;
pyridines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary carboxamide;
ynone | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk343 | | aminopyridine;
indazoles;
N-alkylpiperazine;
N-arylpiperazine;
pyridone;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| myriaporone 3 | | beta-hydroxy ketone;
epoxide;
lactol;
oxanes;
primary alcohol;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GSK1059615 | | pyridines;
quinolines;
thiazolidinone | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| osimertinib | | acrylamides;
aminopyrimidine;
biaryl;
indoles;
monomethoxybenzene;
secondary amino compound;
secondary carboxamide;
substituted aniline;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ivosidenib | | cyanopyridine;
monochlorobenzenes;
organofluorine compound;
pyrrolidin-2-ones;
secondary carboxamide;
tertiary carboxamide | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phleomycin d1 | | bi-1,3-thiazole;
chelate-forming peptide;
disaccharide derivative;
glycopeptide;
guanidines | antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly3009120 | | aminotoluene;
aromatic amine;
biaryl;
monofluorobenzenes;
phenylureas;
pyridopyrimidine;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
B-Raf inhibitor;
necroptosis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pf-06463922 | | aminopyridine;
aromatic ether;
azamacrocycle;
benzamides;
cyclic ether;
monofluorobenzenes;
nitrile;
organic heterotetracyclic compound;
pyrazoles | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| as 1842856 | | organofluorine compound;
primary amino compound;
quinolinemonocarboxylic acid;
quinolone;
secondary amino compound;
tertiary amino compound | anti-obesity agent;
antineoplastic agent;
apoptosis inducer;
autophagy inhibitor;
forkhead box protein O1 inhibitor;
hypoglycemic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physalin d | | 5alpha-hydroxy steroid;
6beta-hydroxy steroid;
cyclic ether;
enone;
lactone;
organic heteroheptacyclic compound;
physalin | antimalarial;
antimycobacterial drug;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acarbose | | chondramide;
indoles;
organochlorine compound;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sr9243 | | bromobenzenes;
sulfonamide;
sulfone | antineoplastic agent;
apoptosis inducer;
liver X receptor inverse agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| CCT251545 | | azaspiro compound;
chloropyridine;
pyrazoles | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
Wnt signalling inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ldc4297 | | aromatic ether;
piperidines;
pyrazoles;
pyrazolotriazine;
secondary amino compound | antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hg-9-91-01 | | aminopyrimidine;
dimethoxybenzene;
N-alkylpiperazine;
N-arylpiperazine;
phenylureas;
secondary amino compound | antineoplastic agent;
salt-inducible kinase 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cigb-300 | | heterodetic cyclic peptide;
polypeptide | angiogenesis modulating agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chondramide d | | chondramide;
indoles;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bassianolide | | cyclodepsipeptide;
cyclooctadepsipeptide | antineoplastic agent;
fungal metabolite;
insecticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| enasidenib | | 1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| BDA-366 | | anthraquinone;
epoxide;
secondary alcohol;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ebc-46 | | diester;
diterpenoid;
organic heteropentacyclic compound;
phorbol ester | antineoplastic agent;
plant metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| THZ531 | | aminopyrimidine;
enamide;
indoles;
N-acylpiperidine;
organochlorine compound;
secondary amino compound;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| can 508 | | aromatic amine;
monoazo compound;
phenols;
pyrazoles | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| levoleucovorin | | 5-formyltetrahydrofolic acid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rifampin | | cyclic ketal;
hydrazone;
N-iminopiperazine;
N-methylpiperazine;
rifamycins;
semisynthetic derivative;
zwitterion | angiogenesis inhibitor;
antiamoebic agent;
antineoplastic agent;
antitubercular agent;
DNA synthesis inhibitor;
EC 2.7.7.6 (RNA polymerase) inhibitor;
Escherichia coli metabolite;
geroprotector;
leprostatic drug;
neuroprotective agent;
pregnane X receptor agonist;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azaguanine | | nucleobase analogue;
triazolopyrimidines | antimetabolite;
antineoplastic agent;
EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pemetrexed | | N-acyl-L-glutamic acid;
pyrrolopyrimidine | antimetabolite;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
EC 2.1.1.45 (thymidylate synthase) inhibitor;
EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tirapazamine | | aromatic amine;
benzotriazines;
N-oxide | antibacterial agent;
antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrazofurin | | C-glycosyl compound;
pyrazoles | antimetabolite;
antimicrobial agent;
antineoplastic agent;
EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| MMP-9-IN-1 | | aromatic compound;
organic sulfide;
organofluorine compound;
pyrimidone;
secondary carboxamide | antineoplastic agent;
EC 3.4.24.35 (gelatinase B) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydrazinocurcumin | | aromatic ether;
olefinic compound;
polyphenol;
pyrazoles | angiogenesis modulating agent;
antineoplastic agent;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-arabinofuranosylguanine | | beta-D-arabinoside;
purine nucleoside | antineoplastic agent;
DNA synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cerulomycin | | aldoxime;
aromatic ether;
bipyridines;
pyridine alkaloid | antineoplastic agent;
bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| undecylprodigiosin | | alkaloid;
aromatic ether;
tripyrrole | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
biological pigment;
immunosuppressive agent;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ver 52296 | | aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols | angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile | | hydroxyindoles;
morpholines;
nitrile;
pyridines;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
tau aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| XL413 | | benzofuropyrimidine;
organochlorine compound;
pyrrolidines | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pp242 | | aromatic amine;
biaryl;
hydroxyindoles;
phenols;
primary amino compound;
pyrazolopyrimidine | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marineosin a | | azaspiro compound;
ether;
macrocycle;
oxaspiro compound;
pyrroles | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marineosin b | | azaspiro compound;
ether;
macrocycle;
oxaspiro compound;
pyrroles | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ARS-1620 | | quinazolines | antineoplastic agent;
antiviral agent;
inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sotorasib | | acrylamides;
methylpyridines;
monofluorobenzenes;
N-acylpiperazine;
phenols;
pyridopyrimidine;
tertiary amino compound;
tertiary carboxamide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spermine | | polyazaalkane;
tetramine | antioxidant;
fundamental metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenanthridone | | lactam;
phenanthridines | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
immunosuppressive agent;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chetomin | | indoles;
organic disulfide;
organic heteropentacyclic compound | Chaetomium metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gliotoxin | | dipeptide;
organic disulfide;
organic heterotetracyclic compound;
pyrazinoindole | antifungal agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
immunosuppressive agent;
mycotoxin;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dimethyl sulfate | | alkyl sulfate | alkylating agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| scoparone | | aromatic ether;
coumarins | anti-allergic agent;
anti-inflammatory agent;
antihypertensive agent;
antilipemic drug;
immunosuppressive agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| betamethasone | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | anti-asthmatic agent;
anti-inflammatory drug;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triphenyltin chloride | | chlorine molecular entity;
organotin compound | antifungal agrochemical;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiamphenicol | | monocarboxylic acid amide;
sulfone | antimicrobial agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flunisolide | | 11beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
cyclic ketal;
fluorinated steroid;
primary alpha-hydroxy ketone | anti-asthmatic drug;
anti-inflammatory drug;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydrocortamate | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
3-oxo-Delta(4) steroid;
glucocorticoid;
glycinyl ester;
tertiary alpha-hydroxy ketone | anti-inflammatory drug;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fingolimod hydrochloride | | hydrochloride | immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tacrolimus | | macrolide lactam | bacterial metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mycophenolate mofetil | | carboxylic ester;
ether;
gamma-lactone;
phenols;
tertiary amino compound | anticoronaviral agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 683590 | | ether;
lactol;
macrolide;
secondary alcohol | antifungal agent;
bacterial metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclosporine | | homodetic cyclic peptide | anti-asthmatic drug;
anticoronaviral agent;
antifungal agent;
antirheumatic drug;
carcinogenic agent;
dermatologic drug;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
geroprotector;
immunosuppressive agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(4-phenylbutoxy)psoralen | | aromatic ether;
benzenes;
psoralens | geroprotector;
immunosuppressive agent;
potassium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sotrastaurin | | indoles;
maleimides;
N-alkylpiperazine;
N-arylpiperazine;
quinazolines | anticoronaviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| demethylzeylasteral | | arenecarbaldehyde;
benzenediols;
carbopolycyclic compound;
cyclic ketone;
enone;
oxo monocarboxylic acid | anti-inflammatory agent;
EC 2.4.1.17 (glucuronosyltransferase) inhibitor;
immunosuppressive agent;
nephroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rd | | beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | anti-inflammatory drug;
apoptosis inducer;
immunosuppressive agent;
neuroprotective agent;
plant metabolite;
vulnerary | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baricitinib | | azetidines;
nitrile;
pyrazoles;
pyrrolopyrimidine;
sulfonamide | anti-inflammatory agent;
antirheumatic drug;
antiviral agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| euonine | | acetate ester;
dihydroagarofuran sesquiterpenoid;
macrolide;
pyridine alkaloid;
sesquiterpene alkaloid | immunosuppressive agent;
insecticide;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sphingosine 1-phosphate | | sphingoid 1-phosphate | mouse metabolite;
signalling molecule;
sphingosine-1-phosphate receptor agonist;
T-cell proliferation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |