lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: PZXJFNOGRSYDFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 4.46, HBA 5, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIKey: GTDCAFNNNVCDJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met-mediated migration in HGF-stimulated human A549 cells by wound healing assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II-BCRP cells membrane vesicles mediated transport of 3[H]-methotrexate for 5 mins using [3H]-methotrexate as substrate by radiometric scintillation analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIKey: MVXAWROAJALYHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.5, ALogP 5.88, HBA 6, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): CNc1nccc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: IXMITROVYBNKPV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: OFMHGXYMLMHJTB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: UTQLMOIUFSXMLI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 4.56, HBA 6, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIKey: LEIAHMPZLJHAET-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: OZZXZQHWEXYLEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 484.6, ALogP 4.77, HBA 5, HBD 0, PSA 69.93, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1
InChIKey: KOFCLQKGQYBGNB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIKey: HSMLVQPVLGLUCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.51, ALogP 5.28, HBA 8, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIKey: CZUVMGAHFHQKLM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIKey: CXJQAZDGOBZGLJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIKey: OJBMEBMIUCBAAE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CCCCc1ccc(O)cc1O
InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 20 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 166.22, ALogP 2.44, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: KGMVTZZDGKDTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant full length CA4 by stopped flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 280.33, ALogP 1.33, HBA 5, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CS(=O)(=O)O.O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FYCODPVDEFFWSR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: RJUJTNQHKHWOLR-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(C)cc2C(=O)O)c1
InChIKey: JHSHSRHLYPKZBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: LMXWFBBGEFYBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
InChIKey: BPRDFQUYOSMPDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: FIMKQDMLWGFYLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIKey: AOUMXCXOJGAKLX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 5, HBA 7, HBD 2, PSA 84.95, QED 0.43
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]cnc45)cc3)nc2c1
InChIKey: VANNKDNVAYXPGI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1cc(Nc2ncnc3[nH]cnc23)ccc1-c1nc2ccccc2s1
InChIKey: DPBAOWACXDVJKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 4.38, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIKey: ZCGDFAQAYLXLJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: YVZHTPUIVFSOKV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: VUDLFYRSWDHZSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.4, ALogP 3.96, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: SWXZIRVTPISJMP-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.46, ALogP 4.14, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: YZPTUXZBDBOUEQ-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: DJDORMUXCXEIFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)cnn2-c2ccccc2)c1
InChIKey: QLSURSTUZJVSGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: HZIAVVQCQZRYKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: KQQAQIJJXTVYGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): O=C(CCN(CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NLLHBKLUNJNCJV-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.67, ALogP 5.55, HBA 5, HBD 0, PSA 69.93, QED 0.26
Compound (SMILES): Clc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: LRLIJRSPYLLOIV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIKey: RSIMWZIJZCXPJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIKey: IFTCXKUSJMWVRD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 387.9, ALogP 6.91, HBA 4, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
InChIKey: KLXVOIRVJURYJX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.92, ALogP 6.92, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIKey: JBMGNUFDDDRKSW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 6.96, HBA 5, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1
InChIKey: GKBQRPKZHUFGOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 2, PSA 85.32, QED 0.69
Compound (SMILES): Nc1ccccc1C(=O)Nc1nccs1
InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: IIFAMQPKNXRNCV-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: QSJCTMZUCQMDLT-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radioligand from EP4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)cnn2-c2ccccc2)cc1
InChIKey: GISXEQXUEHYKIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: LSHQVZFSAXXXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)nnn2-c2ccccc2)c1
InChIKey: MBBAYLYCJKYLOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1
InChIKey: NXZRQEGUJLDAQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in HEK293 cells by Gal4 transactivation assay
Measurement: EC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIKey: RKGNVOKYSGKVQZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.87, ALogP 6.44, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIKey: WNODPKRHMJHRHJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.91, ALogP 6.61, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: CCIYHYFLYIQCJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by microplate scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.49, ALogP 5.67, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
InChIKey: ILOAUSWXRCKWFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by microplate scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.52, ALogP 5.98, HBA 7, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: LBZQYTSEBJYSMU-ACCUITESSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 373.5, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO)NO
InChIKey: PUCZIAQPFJHBQT-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.43, ALogP 2.72, HBA 5, HBD 3, PSA 87.38, QED 0.33
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by fluorogenic substrate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: ODVUAHLXSDZCOK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.41, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by fluorogenic substrate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIKey: RRXQHLQCQYPPMF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by fluorogenic substrate assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.36, ALogP 2.69, HBA 3, HBD 2, PSA 89.62, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 32385.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccc2ccccc12
InChIKey: SDOFUWGGNPWURO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2ccccc2c1
InChIKey: PJWXRSJKBBPSHZ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: QRUXZHSOAGNMMU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 5.56, HBA 4, HBD 1, PSA 76.11, QED 0.6
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl
InChIKey: TXIMXXRGVHGWDT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.98, ALogP 6.28, HBA 6, HBD 1, PSA 94.57, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
InChIKey: YBMGNDPBARCLFT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24942
Assay: Activity at rat EAAT1 expressed in TSA201 cells assessed as inhibition of Glu-induced fluorescent response by FLIPR membrane potential blue assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 in human SKOV3 cell suspension using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 43750 nM (pChEMBL 4.360000133514404)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1c[nH]c2ccccc12
InChIKey: WDWSRUMPOOAPMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.38, HBA 4, HBD 2, PSA 91.9, QED 0.69
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ACWHBXMNFZBKMU-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 574.76, ALogP 1.67, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MCVFKNHXPZRVBQ-VLIAUNLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.41, ALogP 2.74, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIKey: YMPQFKRHAIWZFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-PTSROERVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
InChIKey: OKGGBPZMSDNNFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.86, ALogP 5.66, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RXAAVLURIXEENO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 344.39, ALogP 0.95, HBA 4, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIKey: KFVUFODCZDRVSS-XGBBNYNSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 641.68 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.46, ALogP 4.44, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIKey: WLLKPDBSPXZCTG-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.55, ALogP 3.15, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 658.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: WIUDGBCTJVXBCM-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Non-ATP competitive inhibition of full-length human PAK1 assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: LAYLTVRTYJGALT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): Br.CCC(NC(C)=N)c1ccccc1
InChIKey: LSKRHRPOJIIEGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 176.26, ALogP 2.72, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to wild type mu opioid receptor expressed in CHO cells
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to wild type mu opioid receptor expressed in CHO cells
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-XAWVUDGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Antagonist activity at mu-opioid receptor in rat thalamus membrane assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding incubated for 2 hrs by liquid scintillation spectrophotometry
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NZZSASYPSJNFGL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  6850 nM (pChEMBL 5.164000034332275)
Descriptors: MW 348.36, ALogP 2.43, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: MNTZTXLUYBQSMI-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo205 cells were subsequently treated with HDAC inhibitors at different doses (in duplicates, 9 doses treatment, 4-fold dilutions from 100 μM). After treatment for 24 h, cells were lysed and the protein concentration was determined.The ELISA plate (immulon 2HB plate, Biolaboratories Pte Ltd) was coated with 4 μg/ml of mouse monoclonal antibody against H3 at 4° C. overnight. After removed mouse monoclonal antibody against H3, the plate was washed with PBS buffer containing 0.05% Tween-20 and blocked with the superblock solution (Pierce Pte Ltd) at 37° C., 1 h. The superblock solution was removed and the plate was washed with the PBS buffer containing 0.05% Tween. The AcH3 peptide, H3 peptide and the protein lysates from treated Colo205 with the HDAC inhibitors were applied. The capture reaction between the primary antibody and the antigen, which is histone 3 in the samples, was carried out at 37° C. for 1 h. After removing the samples, the plate was washed with PBS buffer containing 0.05% Tween. The secondary antibody, 0.5 μg/ml of rabbit polyclonal antibody against AcH3 (Lys9/14), was applied to detect the acetylation H3 in the samples at 37° C. for 1 h. After removing the secondary antibodies, the plate was washed with PBS buffer containing 0.05% Tween. The detection antibody was applied to detect the secondary antibody that captured AcH3 in the samples at 37° C. for 30 min. The substrate, 1-step Turbo TMB (Pierce Pte Ltd) was applied for 30 min until the color was developed. The reaction was stopped using 1M H2SO4. The absorbance was measured at OD450 nm using Spectromax reader (Molecular Devices Corporation, Sunnyvale, Calif.).
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DCKNNFTZFHMFSY-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radioligand from EP4 receptor
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: QTMBBULSCLIQGT-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radioligand from EP4 receptor
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 608.1, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: MWTCMQXTURNBFI-HZCBDIJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.67, ALogP 3.94, HBA 9, HBD 3, PSA 122.8, QED 0.3
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: PXOJXTKZVIEYLV-RQNOJGIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 579.71, ALogP 4.2, HBA 9, HBD 2, PSA 131.08, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: IWSFWGQTDDJZPR-RQNOJGIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 609.74, ALogP 4.81, HBA 10, HBD 2, PSA 140.31, QED 0.27
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: FHQQNAHMJMQUKJ-RQNOJGIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 608.75, ALogP 4.33, HBA 9, HBD 2, PSA 134.32, QED 0.29
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cells pretreated for 6 hrs before IGF1 and EGF stimulation by ELISA
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22