lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MTYIMKQNRSISNK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCS(=O)(=O)CCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1
InChIKey: OUACZOLCTKOQOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.51, ALogP 4.84, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): CCS(=O)(=O)CCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(Cl)c1
InChIKey: UJJDGQZRBBVZRL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 471.93, ALogP 5.19, HBA 5, HBD 0, PSA 64.85, QED 0.48
Compound (SMILES): CCS(=O)(=O)CCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1
InChIKey: NKJPMEAFQXGLCQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 437.49, ALogP 4.45, HBA 5, HBD 0, PSA 64.85, QED 0.57
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
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-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 110.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): NCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1
InChIKey: BEGWCMAELGWWIV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 390.47, ALogP 3.78, HBA 7, HBD 3, PSA 105.82, QED 0.46
Compound (SMILES): Cn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: RBKXLMGSZLUVAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.62, ALogP 6.29, HBA 6, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nncs4)sc23)c(F)c1
InChIKey: JVYQBIGQNUDXIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 521.62, ALogP 5.8, HBA 8, HBD 2, PSA 89.03, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1
InChIKey: QUNNUMNERCPGKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 519.65, ALogP 7.01, HBA 6, HBD 2, PSA 63.25, QED 0.24
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: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
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: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 219.26, ALogP -1.04, HBA 6, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Cn1c(-c2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1C(F)(F)F
InChIKey: GUZASEBJQZQWIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.18, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Cn1c(-c2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1Cl
InChIKey: BGABPGXVDIOIGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.62, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1Cl
InChIKey: PYSNVHPAGZVFQA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.62, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Cl)(C3)C2
InChIKey: CPNVJHSWNCPSIP-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.93, ALogP 3.34, HBA 6, HBD 4, PSA 90.3, QED 0.63
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: Binding affinity to human recombinant RNase L
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1165.6
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl
InChIKey: VDJNXECFYIPCMI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.18, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2
InChIKey: URFXBQPKXUWFFL-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.48, ALogP 3.71, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2
InChIKey: FGYLHONNVFJRIG-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 437.38, ALogP 3.45, HBA 6, HBD 4, PSA 90.3, QED 0.58
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2Cl)CC1
InChIKey: WIYYBZMEWSJCLO-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 214.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccnc4)sc23)c(F)c1
InChIKey: OBFSYIGNFLQCLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1
InChIKey: VQGHLFSTBDILLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.6, ALogP 5.74, HBA 7, HBD 2, PSA 89.03, QED 0.28
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: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.39, ALogP 3.89, HBA 5, HBD 1, PSA 81.53, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1
InChIKey: YHNFDTDPUBTIIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccccc1Cl
InChIKey: YSMMPOOQYOTJQJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 269.74, ALogP 3.8, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccccc1C(F)(F)F
InChIKey: JGNRNIGBKNFIEU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 303.29, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1F
InChIKey: FEEBOLVDMGNROC-BYPJNBLXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity to human recombinant thymidylate synthase
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 344.16, ALogP -1.62, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc(F)c1F
InChIKey: PMTACPOTSVVFQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.27, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2F)nnc1-c1ccccc1Cl
InChIKey: BBRRTLQPLQIHHX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.72, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-XUZZJYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: XHZAKZVOUFLKSH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Inhibition of human recombinant urotensin 2 receptor-mediated calcium mobilization expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.35, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: WGHUJKZNOQWPTN-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 403.48, ALogP 2.6, HBA 8, HBD 4, PSA 133.44, QED 0.44
Compound (SMILES): OC12CC3CC(C1)CC(n1nnc4cnc(N[C@H]5CC[C@H](O)CC5)nc41)(C3)C2
InChIKey: CJUCGJVXCMUBQK-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.48, ALogP 1.98, HBA 8, HBD 3, PSA 108.98, QED 0.74
Compound (SMILES): O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: VPJUYPLDQXBZDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.5, ALogP 4.53, HBA 7, HBD 3, PSA 130.28, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1
InChIKey: IEBPZCOLCOJVHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.47, ALogP 2.47, HBA 9, HBD 3, PSA 135.28, QED 0.53
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-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 155.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 593.04, ALogP 7.45, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CCCN1
InChIKey: PPHJGMVOOBKFEI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.51, ALogP 4.19, HBA 7, HBD 3, PSA 91.83, QED 0.45
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: Binding affinity to human MC5R
Measurement: IC50 = 245.4 nM (pChEMBL 6.610000133514404)
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 intracellular calcium mobilization
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.91, ALogP 5.43, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccs4)sc23)c(F)c1
InChIKey: SYBBQHFEZCTVCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.64, ALogP 6.41, HBA 7, HBD 2, PSA 76.14, QED 0.25
Compound (SMILES): Cn1ncnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: RRMOGJHBHWYMHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.6, ALogP 5.08, HBA 8, HBD 2, PSA 93.96, QED 0.3
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 377.4, ALogP 4.05, HBA 5, HBD 1, PSA 89.37, QED 0.31
Compound (SMILES): Cn1cc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)cn1
InChIKey: CKICLAQXACKROI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: XKENFSHBVDYOBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.31, ALogP 2.39, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KAFURNBTIHQXCB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
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): Cn1c(-c2ccc(Cl)cc2F)nnc1-c1ccccc1C(F)(F)F
InChIKey: HGHKNLNCCWSEIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.72, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cn1c(-c2ccccc2F)nnc1-c1ccc(Cl)cc1Cl
InChIKey: QFSHQKFGEVKVJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.17, ALogP 4.6, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1
InChIKey: YLVVCSCPLBFQFV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.45, ALogP 3.32, HBA 8, HBD 4, PSA 150.51, QED 0.4
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1
InChIKey: PPRYPAUDEQCBJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.45, ALogP 2.7, HBA 8, HBD 3, PSA 126.05, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1
InChIKey: HZOKUCWZAVEKGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.45, ALogP 3.59, HBA 7, HBD 2, PSA 105.82, QED 0.7
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 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Effective concentration required against phosphorylation of Mammary gland factor/STAT5
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 662.58, ALogP 3.98, HBA 8, HBD 5, PSA 188.8, QED 0.14
Compound (SMILES): CCNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: HLFAQOKXVIJWBD-DJJJIMSYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 4329 nM (pChEMBL 5.360000133514404)
Descriptors: MW 425.49, ALogP 4.81, HBA 3, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
InChIKey: IASPBORHOMBZMY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Activation of SIRT2 by mass spectrometry assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 469.57, ALogP 3.66, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1
InChIKey: LMYHGVVWJBEUSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as beta-casein level by RKO-cell based assay
Measurement: IC50 = 19150 nM (pChEMBL 4.71999979019165)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
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 intracellular calcium mobilization
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.93, ALogP 5.82, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: HCPGIKXNSDXVKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: BSSQWRSSNZFRMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.64, ALogP 6.17, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12
InChIKey: MZILYDLMSDTOPA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 295.27, ALogP 3.24, HBA 3, HBD 1, PSA 63.07, QED 0.4
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: OWHNQRWVPROBIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.64, ALogP 6.17, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PFUXODWITQFWRK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CNc1nccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1
InChIKey: YVQXWWGTOPSSIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.89, ALogP 5.43, HBA 5, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C(F)(F)F)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1
InChIKey: ZDWXGFSUCOUHQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 591.98, ALogP 6.23, HBA 6, HBD 4, PSA 138.68, QED 0.17
Compound (SMILES): Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GVCONUYHNJTACG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1
InChIKey: VMQGBVQYFCUCDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.56, ALogP 4.25, HBA 5, HBD 2, PSA 74.49, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccc(F)cc1Cl
InChIKey: IYJZNIQXCCQOQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 322.17, ALogP 4.6, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc(C(F)(F)F)c1C(F)(F)F
InChIKey: FAKBYZUYUMQQBO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.28, ALogP 6.21, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: NSERNZRHLGJSNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.45, ALogP 4.21, HBA 7, HBD 3, PSA 130.28, QED 0.48
Compound (SMILES): COC(=O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: FTQIAAZOFQGUCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 376.38, ALogP 2.51, HBA 9, HBD 1, PSA 104.05, QED 0.51
Compound (SMILES): O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21
InChIKey: BSGQUBKLPKMFRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.33, ALogP 2.49, HBA 8, HBD 1, PSA 94.82, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC
InChIKey: SBEWVVLMFLTQFE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Binding affinity to human SIRT1 by isothermal titration calorimetry
Measurement: Kd = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 507.62, ALogP 3.75, HBA 9, HBD 2, PSA 89.36, QED 0.38
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 TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CC1
InChIKey: FVUINRBQOUDLSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 563.68, ALogP 4.67, HBA 7, HBD 2, PSA 86.8, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
InChIKey: JTRYIRPUUMAXSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.64, ALogP 5.52, HBA 6, HBD 2, PSA 83.56, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C(F)(F)F)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
InChIKey: SGXJRYMLWWEIRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.99, ALogP 4.82, HBA 6, HBD 4, PSA 127.93, QED 0.22
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1
InChIKey: RQXPEGZKAZRDBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.95, ALogP 5.29, HBA 5, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1
InChIKey: DHKLNHJGUIVJOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.05, ALogP 6.09, HBA 6, HBD 4, PSA 138.68, QED 0.17
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: JWYKKKRVYAJBJI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.53, ALogP 3.5, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: CKTTYXLQVRUIJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.38, ALogP 2.52, HBA 6, HBD 0, PSA 96.65, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: OULXRFUMARETNV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.39, ALogP 2.48, HBA 5, HBD 0, PSA 77.3, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(C(F)F)N3CC(F)(F)F
InChIKey: JGQLLDIWLMISSP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GQFIFLGWAUGHKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.35, ALogP 2.95, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ICVNKBWPQVVXBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.36, ALogP 3.55, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: XNOXOWNYPQUCFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.39, ALogP 3.56, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: XRHHHGBXPRQTFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.37, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): c1cc(NC2CNC2)nc(-c2cnc3ccccn23)c1
InChIKey: IBJBVUBNAOGQIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 265.32, ALogP 1.78, HBA 5, HBD 2, PSA 54.25, QED 0.76
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.45, ALogP 4.54, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: KXZARDUIYCLEFF-IQKOXAACSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor expressed in THP1 cells assessed as MCP-1-induced calcium flux by chemotaxis assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 511.59, ALogP 5.08, HBA 3, HBD 2, PSA 59.57, QED 0.36
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3ccccc3)c2)c(Cl)c1
InChIKey: MKYVJXCFWCUGQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.33, ALogP 4.45, HBA 5, HBD 2, PSA 107.72, QED 0.53
Compound (SMILES): N#Cc1cccc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1
InChIKey: BFPBNKBYNOBOHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 492.34, ALogP 4.32, HBA 6, HBD 2, PSA 131.51, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c(Cl)c1
InChIKey: AJCWJSRIYRHSAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 192.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.89, ALogP 3.8, HBA 5, HBD 2, PSA 107.72, QED 0.59
Compound (SMILES): CC1(C)CC(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: MXPFBRDFHMVRPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.56, ALogP 1.67, HBA 4, HBD 3, PSA 107.36, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: AFGNAHLMBLNHFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 401.41, ALogP 2.62, HBA 5, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CF)N3CC(F)(F)F
InChIKey: JZPSMGHOSDHPRV-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.25, ALogP 3.65, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: LFAASDAYTFCLCU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.38, ALogP 3.63, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](CF)N3CC(F)(F)F
InChIKey: JZPSMGHOSDHPRV-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 384.25, ALogP 3.65, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): COc1ccccc1CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: WDMFQNOTWHKYOA-ZHSUKTGHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.53, ALogP 4.9, HBA 9, HBD 2, PSA 112.47, QED 0.22
Compound (SMILES): COCCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: KSGYKTRNRCPDHT-KVSWJAHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.46, ALogP 3.34, HBA 9, HBD 2, PSA 112.47, QED 0.24
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCc1ccccc1
InChIKey: KWGOTWZNNOUINW-HIWRWHBISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 467.51, ALogP 4.89, HBA 8, HBD 2, PSA 103.24, QED 0.25