lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCCCc2ccc(O)c(O)c2)cc1
InChIKey: VQWYCYNTECFCRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 256.35, ALogP 3.97, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1
InChIKey: GZBFCBDWKMVKCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 258.32, ALogP 3.37, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O
InChIKey: XIADWTXTQVGASF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.76, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc(CCCCc2ccc(Cl)c(Cl)c2)cc1O
InChIKey: HJJVLFKSMNKGPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.21, ALogP 4.97, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): COc1ccc(CCCCc2ccc(O)c(O)c2)cc1
InChIKey: RJNSBIVNUQEMGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.34, ALogP 3.67, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1O
InChIKey: JMYXNUMGPRHHBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 274.32, ALogP 3.07, HBA 4, HBD 4, PSA 80.92, QED 0.5
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1)CCC2
InChIKey: GGJZWFCGEBLWPC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 240.3, ALogP 3.57, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: RVBAHCHQNBUSFJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.47, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GPWQCFMPPCQWRK-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.48, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: GKVJCGSAQQJJII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 292.42, ALogP 1.34, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(CCO)CC5)(C4)C2)C3)cc1
InChIKey: ZKIZNVPLEOOMPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.55, ALogP 2.97, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): O=C(N1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: RVXVNLMWQYKNHL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 233.35, ALogP 2.83, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCC2CCCCC2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: XRLSYGXRAVSIMK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.47, ALogP 4.24, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: UGZLJUFPCPHHSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.48, ALogP 3.54, HBA 4, HBD 3, PSA 85.94, QED 0.65
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: KAEBPVNZHCYYSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 3.23, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)CC1
InChIKey: AWTKTGLFVCACHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.89, ALogP 3.05, HBA 6, HBD 2, PSA 87.45, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-n3ccc4ccccc43)n2)CC1
InChIKey: NINIJRDUJSFATI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.9, ALogP 3.68, HBA 5, HBD 2, PSA 75.08, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: WWHNHBJMWMVKHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.44, ALogP 2.4, HBA 6, HBD 2, PSA 87.45, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-n3ccc4ccccc43)n2)CC1
InChIKey: JTBIKPSVKQZGLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.45, ALogP 3.03, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WUFVFWHZRSJNAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 384.87, ALogP 3.49, HBA 4, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CCNC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JOEVFNUJASIMNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 370.84, ALogP 3.1, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCNC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CNC(=O)CN1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: YJIHRITUIVWNPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: VFDMQZQCLWTEJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.88, ALogP 4.31, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CN(C)C(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: HYNZVOLLNHBFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.9, ALogP 3.84, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CN1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: FBMRMTHKZVMVDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.98, ALogP 3.52, HBA 5, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: JDOKMDILBRSOLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.91, ALogP 2.82, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: BKBYGIARQARTNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: RJVBVUWFYMRHRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.93, ALogP 3.24, HBA 5, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: KXNZPASCSDMHFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.99, ALogP 5.01, HBA 4, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): O=C(O)C1CCN(C(=O)c2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: WZBKYTHQUNBRJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.47, ALogP 3.65, HBA 4, HBD 2, PSA 86.29, QED 0.56
Compound (SMILES): O=C(O)C1CCCN(C(=O)c2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)C1
InChIKey: WBRHCOIAJKWTPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.47, ALogP 3.65, HBA 4, HBD 2, PSA 86.29, QED 0.56
Compound (SMILES): OCC1CCN(Cc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: YPMIBESJDCGHJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 17570 nM (pChEMBL 4.75)
Descriptors: MW 365.5, ALogP 3.91, HBA 4, HBD 2, PSA 52.15, QED 0.58
Compound (SMILES): CC1CCN(NC(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: XQLINAVACFUFEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.01, ALogP 4.51, HBA 5, HBD 3, PSA 89.18, QED 0.52
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(C(C)C)[nH]c4ccccc34)n2)CC1
InChIKey: GLLVHHZWPVUNED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.53, ALogP 4.35, HBA 4, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)CC1
InChIKey: ZYWJPJYYTUCZHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.55, ALogP 4.9, HBA 4, HBD 3, PSA 85.94, QED 0.41
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: RRDYXHHANIMNOJ-RBZZARIASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: KXSSYAVCFIIHEF-RBZZARIASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: IPSPNXNCRNDAPA-JLINITQHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: QIMSMVYRWNZWBL-RABCQHRBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C=CC[C@@H]1C2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C=C)CC[C@@H]1O
InChIKey: FFAZSAAUQAPBJT-NJRYMHDPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.52, ALogP 4.64, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC=C[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: WCUZTHQKZLCKKU-ZXCCYJNTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.47, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H]5CCC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: RVZRQANWKGYGJQ-ZMUHBEBRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 318.5, ALogP 4.14, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): O=C(O)CCNC(=O)c1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: DYBMRTXQOPNQNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.4, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XPABEWFTYPXONO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.38, ALogP 2.52, HBA 4, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): OCCNCc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XKMZLNMFPLJPKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 3, PSA 60.94, QED 0.5
Compound (SMILES): CCCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XKAMXPSNRRSYII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: MYMOMVBHZSIFSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.39, ALogP 3.29, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCOC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: ODAFQKIWRIFCIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.39, ALogP 4.28, HBA 4, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: WORJDQYJBWCTNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.45, ALogP 3.47, HBA 4, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: NVMYFKIVNIJBJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.38, ALogP 2.82, HBA 5, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccco1
InChIKey: KRARTFXFXSHLCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.4, ALogP 4.55, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)no1
InChIKey: CJSUPKJJDMWUPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccccc1
InChIKey: UKCDARAQJFBMRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.44, ALogP 4.96, HBA 3, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cccnc3)[nH]c2c1
InChIKey: WENOTWRMBOBLIZ-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 317.35, ALogP 3.53, HBA 4, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cnccc3C)[nH]c2c1
InChIKey: WZMDQWFGHYPLKD-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.38, ALogP 3.84, HBA 4, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: DQXRNJOFIYWUBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.52, ALogP 2.9, HBA 5, HBD 2, PSA 64.26, QED 0.56
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cncc4ccccc34)[nH]c2c1
InChIKey: FCHLWRKNJFORCX-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.41, ALogP 4.68, HBA 4, HBD 2, PSA 79.48, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cncc(C#N)c3)[nH]c2c1
InChIKey: KKTHQEGRHGWTAG-NSCUHMNNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.36, ALogP 3.4, HBA 5, HBD 2, PSA 103.27, QED 0.59
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: USLJLFIVPBIWSH-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.38, ALogP 3.54, HBA 5, HBD 2, PSA 88.71, QED 0.58
Compound (SMILES): COC(=O)c1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: DPLYRWPGMCSKLU-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.39, ALogP 3.31, HBA 6, HBD 2, PSA 105.78, QED 0.52
Compound (SMILES): CCNC(=O)c1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: TYNOFSAXDJGXIY-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.43, ALogP 3.28, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: UGFPMKJYLKNPOF-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.45, ALogP 3.64, HBA 5, HBD 3, PSA 91.51, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3nc(-c4n[nH]cc4/C=C/c4cccnc4)[nH]c3c2)CC1
InChIKey: LTPJBJXFWRHNJB-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.48, ALogP 3.27, HBA 5, HBD 2, PSA 76.73, QED 0.56
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): FC(F)(F)c1c[nH]c(-c2n[nH]cc2/C=C/c2cccnc2)n1
InChIKey: OKRLCDNMDXJZIY-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 305.26, ALogP 3.38, HBA 3, HBD 2, PSA 70.25, QED 0.78
Compound (SMILES): N#Cc1c[nH]c(-c2n[nH]cc2/C=C/c2cccnc2)n1
InChIKey: QJUNJGLRELVJKL-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.28, ALogP 2.24, HBA 4, HBD 2, PSA 94.04, QED 0.76
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): FC(F)(F)c1c[nH]c(-c2n[nH]cc2/C=C/c2cncc3ccccc23)n1
InChIKey: FVEOSFBMLSDRHJ-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.32, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc(C(F)(F)F)c[nH]2)c1
InChIKey: KQMUZJKDXSIZDM-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.36, ALogP 3.49, HBA 4, HBD 3, PSA 82.28, QED 0.63
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.66, ALogP 4.33, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BZXULBWGROURAF-IKNLXHIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-SMTUCEMLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-QZTVOOIMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CCO5)[C@@H]1CC[C@@H]2O
InChIKey: UVHWUYOWAZPFNN-NPBKEMFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 4.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-KVLWCCCJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-WNGLNPKMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O
InChIKey: UUZZJVHPOGIHNG-JYGRZSPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CC(=O)O5)[C@@H]1CC[C@@H]2O
InChIKey: OWEPYNBKZRBVME-JYLNUJPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: PFBVJMDFINYAJU-GXPUXGCPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.44, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DCONMFFSKIZACM-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 1.56, HBA 5, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VWNSRUIIDNVZPN-OVXWWNFRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 1.89, HBA 5, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FULZQLOXVUCLHA-QOXGANSBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.55, ALogP 2.34, HBA 4, HBD 1, PSA 86.95, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KEMZMVSLNSKJNB-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 2.17, HBA 4, HBD 1, PSA 86.95, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIMGLNUVLFUZJE-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: GESQYJAAULOVER-GEUPQXMHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 0.71, HBA 4, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IXRVDPVECAMYGS-YGXWFPJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.37, ALogP 1.65, HBA 3, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DINMLGRFKXWTOX-BDURURIASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 0.74, HBA 4, HBD 1, PSA 86.95, QED 0.82
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: MRYZFDCGUDMFIO-PKODKHHRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 1.67, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cl.N[C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AHSLUCGXSOQBKT-MEASGTRMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: CTJQEVSYGBFELN-CYCYLAOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.58, ALogP 1.4, HBA 5, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: SSJWNUXYAWJNSH-OGZDXTKKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.52, ALogP 2.34, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: KJUADZOFIOFFDS-QHFFDDKCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 552.59, ALogP 2.02, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GMMGPZXUOPZPNS-QXYSRPRQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 495.54, ALogP 2.96, HBA 5, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GCLBQCNQEWDNKF-YBBJJKRYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.56, ALogP 2.06, HBA 4, HBD 1, PSA 86.95, QED 0.7
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: STEJFOMUMNPOJT-VGHUEMAXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.51, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: MXQRHRALNYCLAX-WFEVUFNZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.51, ALogP 2.52, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: FIYXBPHSDDBTIA-UBFWKJJLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 419.54, ALogP 2.86, HBA 4, HBD 1, PSA 75.87, QED 0.77
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: WJFVMOVUOJLPSL-QASVYFJGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.5, ALogP 0.63, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: ILKWIICWNCOHIV-AWCXNFNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.44, ALogP 1.56, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: DRMUQMMLDVXKGM-YMBIKIKRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.48, ALogP 1.95, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)NO
InChIKey: AOXOYUCWJCCUDO-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by [3H]acetyl histone peptide assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.36, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: NESXBRNDMQUVNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1
InChIKey: LKKLLNNNLUXMKW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.55, ALogP 6.06, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1
InChIKey: CKFIBJSVBPYSCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.53, ALogP 5.45, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)ccn1
InChIKey: ZBJTXGNFKWUOFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.56, ALogP 6.66, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)n1
InChIKey: NPUAKRMYWJOTLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.55, ALogP 6.06, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)n1
InChIKey: OPXHUNQHIWEERC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 454.53, ALogP 5.45, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)ccn1
InChIKey: VWYXMUBOMREMIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.56, ALogP 6.66, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(C(C)C)c3)c2)n1
InChIKey: ROJPTCGXRHNIRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.51, ALogP 5.14, HBA 7, HBD 2, PSA 101.92, QED 0.41
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2F)n1
InChIKey: NXSKYUVQJMCLKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.5, ALogP 5.28, HBA 7, HBD 2, PSA 101.92, QED 0.39
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)cc(C(F)(F)F)c2)n1
InChIKey: KHYNXSBMNXFETH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.5, ALogP 6.16, HBA 7, HBD 2, PSA 101.92, QED 0.31
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(C(C)C)c3)c2)ccn1
InChIKey: FODDHYRWTNFLQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.53, ALogP 6.35, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): CNc1cc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(C)C)c3)c2)ccn1
InChIKey: SBRDWSXZGGLNQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.98, ALogP 7.01, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: KPFSWQACGQGZBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.45, ALogP 5.35, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)ccc2C)n1
InChIKey: CLLIAZGFVKRLRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.45, ALogP 5.23, HBA 8, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(-n4cccc4)c3)ccc2C)n1
InChIKey: DHZLFQDEWDADBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.53, ALogP 5.12, HBA 8, HBD 2, PSA 106.85, QED 0.34
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)ccn1
InChIKey: BOECRTNECUVVNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 90 mins by HTRF assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 526.49, ALogP 6.78, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-HNAYVOBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition Assay: Inhibitory activity of the compounds for recombinant human chymase was measured by method of Pasztor et al. (Pasztor et al., Acta Biol. Hung. 42:285-95, 1991).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42