lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1
InChIKey: PTGWFYYEAUFEAS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in human IMR32 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)Cc2ccccc2)cc1OC
InChIKey: PMZVHFNHFUXDRX-HHHXNRCGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 565.74, ALogP 4.36, HBA 6, HBD 0, PSA 79.39, QED 0.32
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC
InChIKey: BFJABRGZFIYGKI-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 489.64, ALogP 2.79, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC
InChIKey: AYXBNYKLMQACAJ-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 505.64, ALogP 1.76, HBA 7, HBD 1, PSA 99.62, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1c(O)cccc1OC3
InChIKey: WNDZQGRJOXXLKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.26, ALogP 3.81, HBA 3, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1CO2
InChIKey: GHHARBDOKUKPIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIKey: WXNBHJKPRXJXST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 324.47, ALogP 2.95, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CN(C)C(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: OLMYSJIXUHCNEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CGBFZMKVQUAYOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YXJOEDSXWADFTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): COC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: WRKVYSBKZOSYFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2F)CC1
InChIKey: NCLQWDCIPKHQBS-LXQNXJGFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to human MC5R
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 572.17, ALogP 6.3, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
InChIKey: OSAQGXMPWVOCKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 548.55, ALogP 3.77, HBA 8, HBD 1, PSA 139.75, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1OC
InChIKey: ZXZVOBBRKVGPQV-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.5, ALogP 3.54, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): Cl.Cl.OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1
InChIKey: JOZKTPSVXOGLJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.44, ALogP 2.61, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): N#CCn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: QMWHOFREVSGDBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 275.31, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): N#CCn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YWSAFROOEKQCKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.32, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(C)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GASXPOWMPRTYRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(C)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: PPXBPBABGOMYLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: KCHLPEXTIZCFIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-GKRYNVPLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to human MC5R
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-XQFUHLNNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to human MC5R
Measurement: IC50 = 280.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
InChIKey: BCPYRWFJFPXIAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.51, ALogP 3.51, HBA 7, HBD 2, PSA 131.47, QED 0.4
Compound (SMILES): COc1ccc2cc[nH]c2c1-c1cc(C)c2c(c1Cl)C(C)CC(C)(C)N2
InChIKey: IFFNOGXSDVOOPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(OC)O2
InChIKey: SMBRYGWSEQWGTO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 323.35, ALogP 3.55, HBA 4, HBD 1, PSA 60.55, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PYHAWYQXRVXAHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.86, ALogP 6.77, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIKey: HIEWUKRQZWTODT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.49, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: TTXBSFMTBZLJTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMJCLKJQWKCDNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CN(C)C(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MTYIMKQNRSISNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIKey: PWADIMGJQZHREF-GKRYNVPLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to human MC5R
Measurement: IC50 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2
InChIKey: QCVFCDABUAOLFG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 309.32, ALogP 3.11, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(O)O2
InChIKey: LSNNTKQFXCQDCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.9, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(F)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: DSMDXILQYZQPHU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2
InChIKey: WMEDEHCOIWDSLD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 3.4, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c(c12)COc1cccc(CO)c1-3
InChIKey: HNYRSZRBOVPOHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 2.89, HBA 3, HBD 2, PSA 62.32, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(Cl)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: TVKQINGZQAQVCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KXMVPYRKURWIPA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: AVZIYZHXZAYGJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(Cl)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GOUMJTGDXMAQKS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: DRHXTSWSUAJOJZ-FMDGEEDCSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate assessed as release of 4-Methylumbelliferyl fluorophore measured for 7 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 219.26, ALogP -1.04, HBA 6, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: RTAGLZBJCCVJET-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Displacement of 5'-phosphorylated, 2',5'-oligoadenylate from human recombinant RNase L assessed as decrease in resonance by surface plasma resonance
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1165.6
Compound (SMILES): COc1c(OC(C)C)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: XRNVRWIQRZYNCK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 365.39, ALogP 3.89, HBA 5, HBD 1, PSA 81.53, QED 0.44
Compound (SMILES): COc1c(C(=O)OC(F)(F)F)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: BOKVFPHZBOIKMY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.31, ALogP 3.78, HBA 6, HBD 1, PSA 98.6, QED 0.3
Compound (SMILES): CCOc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1OC
InChIKey: SFCIXTYEKOUYAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.5, HBA 5, HBD 1, PSA 81.53, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C)c3c(c2Cl)C(C)CC(C)(C)N3)c2[nH]ccc12
InChIKey: NZGNOGXYEWYRJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: SNCFYIQVKBGNRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.3, ALogP 2.81, HBA 5, HBD 2, PSA 92.53, QED 0.41
Compound (SMILES): Cc1cc2cccc(-c3cc(C)c4c(c3Cl)C(C)CC(C)(C)N4)c2[nH]1
InChIKey: ZCTMUXCBNPHOEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3c(C)c[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PCGWJSDLFYYVRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3ccn(C)c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: XYAPBFRUZQERGJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.91, ALogP 6.5, HBA 2, HBD 1, PSA 16.96, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: AZYLFDYQQJPDQC-XQFUHLNNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in CHO cells assesses as cAMP release
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 593.04, ALogP 7.45, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: CKCKWQLHSQKPAK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at PGE2-EP1 receptor assessed as PGE2-induced response by schild analysis
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.91, ALogP 5.43, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4c(C(=O)OC(C)(C)C)cccc4oc(=O)c3c12
InChIKey: GZDRPOACXXCLTP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 4.05, HBA 5, HBD 1, PSA 89.37, QED 0.31
Compound (SMILES): COc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1
InChIKey: MSPSWWVRYDIWON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.1, HBA 4, HBD 1, PSA 72.3, QED 0.43
Compound (SMILES): COc1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: PQMLSGDPSVOKBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 307.31, ALogP 3.1, HBA 4, HBD 1, PSA 72.3, QED 0.43
Compound (SMILES): Cc1cc(-c2cc3ccccc3[nH]2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: FFFOIRSYFQWGQH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: ZAINQQRFGATLID-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KAFURNBTIHQXCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: SPLKSRDVCTUAGF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 293.41, ALogP 3.95, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1
InChIKey: VNZHOIDQBPFEJU-OAQYLSRUSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL2 (unknown origin) assessed as inhibition of binding to IL2 receptor alpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 662.58, ALogP 3.98, HBA 8, HBD 5, PSA 188.8, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
InChIKey: IASPBORHOMBZMY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.57, ALogP 3.66, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: WAPPDJVNPDRYEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at PGE2-EP1 receptor assessed as PGE2-induced response by schild analysis
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.93, ALogP 5.82, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12
InChIKey: MZILYDLMSDTOPA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 295.27, ALogP 3.24, HBA 3, HBD 1, PSA 63.07, QED 0.4
Compound (SMILES): Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PFUXODWITQFWRK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GVCONUYHNJTACG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamethasone-induced glucose response element transcriptional transactivation by luciferase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: HBXBYXYZOOJNOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.61, ALogP 5.69, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: QJEQMNOHVFVNGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.45, ALogP 4.54, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: HBSFVYPKDLELGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 504.58, ALogP 5.61, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): F[C@H]1C[C@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-PPUGGXLSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 331.82, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): F[C@H]1C[C@@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-UJKQEGAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 331.82, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): FC1(F)CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: CNSHOXCOEFBECD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 349.81, ALogP 4.86, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)c(Cl)c1
InChIKey: RQEHKNLHGDPXDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 336.27, ALogP 4.78, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: VWGHPHKDTXAJJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.04, ALogP 3.82, HBA 6, HBD 0, PSA 54.78, QED 0.55
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-NTEUORMPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: XGRAVLAUZKWSQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.04, ALogP 4.59, HBA 5, HBD 0, PSA 45.55, QED 0.55
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: RWLLTYVPGSHWBD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 301.82, ALogP 4.13, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: XPVLBRLPRNDVHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 281.4, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: BPNAZBBPOPSBMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 349.4, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): FC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: BHGXJGPTKFVTMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 349.4, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: OFULOUJEJXONJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 267.38, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
InChIKey: GZRJCYVPKHGRLM-MTJSOVHGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: GYNUNSOVAWLPHA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.97, ALogP 3.35, HBA 6, HBD 0, PSA 67.92, QED 0.57
Compound (SMILES): CC(C)(C)CCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: YEVHYDRNFKHDSY-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against TP receptor by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.88, ALogP 5.42, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: PGMPDMZVWJUNQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 2.92, HBA 4, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: DIPILFAQLQBGGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: UUUYGEMUTWIEJT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: XSXASYVDBXMZSI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: FDLFGCPTRMXATH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 315.85, ALogP 4.52, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: STALPJWOKWGXGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.97, ALogP 4.12, HBA 5, HBD 0, PSA 58.69, QED 0.58
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)NCCN)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KLKGDSNZDPZCMZ-SGDVHKFBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)NCCNC(C)=O)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: WKBUSKLONVNTOQ-PXZSTNMRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 623.11, ALogP 0.89, HBA 10, HBD 6, PSA 183.39, QED 0.1
Compound (SMILES): Fc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: GTBJZZJXCRWFER-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: VUDAYPLDMBOUGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: QCBITCMHMMZFGC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 309.46, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: CXEWZZRORHISQU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 281.4, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: JHVLIEDMRZFYKF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 < 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cc1cc2ncc(=O)n(CC(=O)N3CCCC(c4ccccc4)C3CN3CCOCC3)c2cc1C
InChIKey: HOXGYLKYFIXRJK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 474.61, ALogP 3.12, HBA 6, HBD 0, PSA 67.67, QED 0.57
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: HUSXFCUWEMVFSQ-MOSHPQCFSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 60007 nM (pChEMBL 4.21999979019165)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RATSDBSYQJWTGX-MOSHPQCFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.5, ALogP 4.16, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NOC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IDFINWOKYJJUJZ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.78, ALogP -0.52, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)O)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HQMYBQYXNBGGQE-LXILBCFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: YREVRKNBIMSBSA-JIGPFOKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.15
Compound (SMILES): CC(C)Cc1cn(-c2ccc(C(=O)[O-])o2)c2cc(Cl)ccc12.[Na+]
InChIKey: IXUKGDLNDPHZIB-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 317.77, ALogP 4.77, HBA 3, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: MHWLTFVCTHSYTI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RNOYTDIICXQMFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.38, ALogP 2.61, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): CCCOC(=O)N1C=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(C(=O)O)CC1
InChIKey: PEQYJQCGWJYJFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.58, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.38