lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: KNJGJMPLAFPORU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 482.55, ALogP 6.66, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3NS(C)(=O)=O)ccc2CCc2cc(Cl)ccc21
InChIKey: CWIJHJSDKKIYOD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.98, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)nc2c1
InChIKey: ZWPGTVHFMUKOEV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.45, ALogP 3.24, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)c1
InChIKey: YUIZUBRPNKCUBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.4, ALogP 3.99, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1Cn1ccc2cnccc21
InChIKey: OVCFBVYDPWTHRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: WNBXSHDGFJUTNR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.47, ALogP 3.84, HBA 5, HBD 6, PSA 173.38, QED 0.18
Compound (SMILES): COc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YMAOSTACJJXCJE-PSASIEDQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 219.29, ALogP 0.81, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YCGIBRPJFAKJEZ-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)nc3N21
InChIKey: CTPWPURTEYFXDP-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 257.26, ALogP 1.82, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N21
InChIKey: UKUYYAKTAQAUQY-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 219.29, ALogP 0.3, HBA 4, HBD 2, PSA 48.39, QED 0.71
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: QBIMTNROIVLDKB-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.88, ALogP 6.13, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2cccnc21
InChIKey: IHVQLUQABNAWJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): COCc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: AUVNCNYPOJVIRZ-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 233.31, ALogP 0.95, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: QPEXKJZILBODNL-NGXTUNLOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1CCCN=C(N)N
InChIKey: VXVQZXYFPLAEJW-NLSYYIHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 628.77, ALogP 2.41, HBA 6, HBD 5, PSA 172.37, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: ZKTNTRAJYNNFHC-UJOGNLFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 582.75, ALogP 2.88, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: SIORZSNWZVSXNL-UKRMLWEFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against HNE
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 709.89, ALogP 1.79, HBA 7, HBD 5, PSA 186.12, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2cnccc21
InChIKey: XCVVKLXLFZTEAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: ZNMWUAFTZNVWBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.82, ALogP 4.34, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: XGTMECPFTNLHDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.21, ALogP 4.84, HBA 5, HBD 2, PSA 59.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: VQWKLJQKUJWIKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.25, ALogP 4.71, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(C)ccc21
InChIKey: JPOGMKIGIZBKSJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 283.4, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(=O)N1Cc2ccccc2/C=C\c2cc(Cl)ccc21
InChIKey: BYABXPOAEUFHNY-SREVYHEPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.76, ALogP 4.38, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(=O)N1Cc2ccccc2CCc2cc(Cl)ccc21
InChIKey: QHTUSVKYYCYCBG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.77, ALogP 3.99, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1
InChIKey: NOGPDFYAILRYLC-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.49, ALogP 4.27, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(Br)cc(Br)cc12
InChIKey: XZVKALIVWLRZAJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.02, ALogP 4.49, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: UFZYNIZBKBEQKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.25, ALogP 4.71, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): Fc1ccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)cc1Cl
InChIKey: RXSWGOQRLDFWFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 421.66, ALogP 5.49, HBA 5, HBD 2, PSA 59.07, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: TVXMSQFRAYUNQW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.9, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSc1ccc(Cl)cc1)=CC(C)(C)N2
InChIKey: DKLYGWOPRPJURQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.99, ALogP 7.4, HBA 3, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): Brc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1
InChIKey: WPYSHFFDOUQSGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 369.22, ALogP 4.7, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ncnc3c2NCc2ccccc2O3)cc1Cl
InChIKey: MQEVIMGKHUODPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.76, ALogP 4.73, HBA 5, HBD 2, PSA 59.07, QED 0.7
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCCC2)cc1O
InChIKey: OEQJXSVWDWNCHK-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.49, ALogP 5.84, HBA 3, HBD 2, PSA 64.25, QED 0.67
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: CNVKZYLQZYULJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.34, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CN(c1ccc(C(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: UJIROJYBEYJMTN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.34, ALogP 3.11, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncncc4C#N)c3)cnc2n1
InChIKey: VSZZYAJBIGSJJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 375.37, ALogP 2.49, HBA 8, HBD 1, PSA 112.88, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C#N)nc3N21
InChIKey: ODIYOIFSMXHLCU-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 214.27, ALogP 0.68, HBA 4, HBD 1, PSA 51.95, QED 0.69
Compound (SMILES): CC[C@](C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
InChIKey: NLWIJACRNBYWAM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 321.49, ALogP 5.86, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3F)cc21
InChIKey: OSHKIGHNCFPISW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.48, ALogP 6, HBA 2, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C)cc21
InChIKey: XGRMFSAZDRLISN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 335.52, ALogP 6.17, HBA 2, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2c1ccc(Cl)c2Cl
InChIKey: GWVHEALEBNJKJJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.26, ALogP 5.15, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(=O)O
InChIKey: SBEKBLIYTASPMP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.88, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIKey: HTCRJPLMWKJJNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.31, ALogP 3.8, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccc2c(c1)SCc1ccccc1CN2C(C)=O
InChIKey: NJIAMCAMABWPBZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3)ccc2CCc2ccccc21
InChIKey: VKGDBBHRRCHNMK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.43, ALogP 5.01, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1ccccc1-c1cc(C(CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: LLJXUBIQRITYHZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.47, ALogP 3.84, HBA 5, HBD 6, PSA 173.38, QED 0.18
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: JJGWQXMAOXKYNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3)ccc2CCc2cc(Cl)ccc21
InChIKey: QHNGWPZYHGZAOY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.87, ALogP 5.66, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: BHWFBUYKOSMKDR-ZOOBLFDKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against HNE
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 723.92, ALogP 2.18, HBA 7, HBD 5, PSA 186.12, QED 0.19
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: OUYUIXPGUFJUGS-UCLTULJQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 675.88, ALogP 3.51, HBA 5, HBD 6, PSA 163.73, QED 0.06
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccncc2)cn1
InChIKey: ADANYDBBSQBDMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.86, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2cccc3ccccc23)cc1O
InChIKey: VEVIHFDYDQIEBJ-NZQKXSOJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 221.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.49, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCC2)cc1O
InChIKey: WQDDSZLDQAHIIF-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 337.46, ALogP 5.45, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): Fc1ccc(Nc2ncnc3c2NCc2cc(Cl)ccc2O3)cc1Cl
InChIKey: IVJCIKOHVJLJMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.21, ALogP 5.38, HBA 5, HBD 2, PSA 59.07, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSC(C)=O)=CC(C)(C)N2
InChIKey: ZIWULKAFQVYSMS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 353.49, ALogP 5.23, HBA 4, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: SBGSTANUSUBCFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.75, ALogP 4.87, HBA 5, HBD 2, PSA 59.07, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccccc1Cn1ccc2cnccc21
InChIKey: POKUXORWYHOFMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.28, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: GFAHXMGLSFRQDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 438.29, ALogP 4.83, HBA 6, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NZMKNKKURNJCLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational agonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 377.28, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BLPZFTZQFOPPGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.29, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COC(=O)CSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: VROCDOKAESRETB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.51, ALogP 4.86, HBA 5, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CNC(=O)CSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: SCWIKFNMEGPEFY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.53, ALogP 4.43, HBA 4, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: KISSVOWSNQEXSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.27, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: KNFFQVJLBXYTKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.82, ALogP 4.86, HBA 6, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 344.35, ALogP 3.38, HBA 5, HBD 0, PSA 63.09, QED 0.56
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: QRLZVPMAUWNKEO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 279.38, ALogP 4.97, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1
InChIKey: FGURUUFOCDEVRF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.47, ALogP 3.84, HBA 5, HBD 6, PSA 173.38, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccc(Cl)cc4)c3O)nc2c1
InChIKey: DKGHIUFVWYTNAF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 478.89, ALogP 4.18, HBA 5, HBD 6, PSA 173.38, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)NCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TZYCKWCFYXFTIR-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 541.69, ALogP 2.76, HBA 8, HBD 3, PSA 134.27, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NGEXELWTFRTJEQ-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 555.72, ALogP 3.15, HBA 8, HBD 3, PSA 134.27, QED 0.18
Compound (SMILES): Cc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: RPTIPWSUINVZPF-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.44, ALogP 1.25, HBA 6, HBD 5, PSA 115.17, QED 0.44
Compound (SMILES): CCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: ROYGHGYSWUNXSM-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.49, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO
InChIKey: AANXPIMDONQTQF-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 413.52, ALogP 0.42, HBA 7, HBD 3, PSA 121.96, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: QBXBZNIQLIPRLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1NC2
InChIKey: PIRRCCINNCBLGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: OUQQBBFWSIIIEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.47, ALogP 5.35, HBA 4, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: KSRRDMNDIFXTLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.47, ALogP 5.48, HBA 5, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): O=C(O)CCc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1
InChIKey: QWHTUOJQQMXSOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 444.89, ALogP 6.14, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CC(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: XIQOHRXOQKWBAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.91, ALogP 6.38, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cc2ccccc2)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: ISJANRGNFWMQCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 5.27, HBA 4, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1cnc(NCc2ccc(F)c(F)c2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: GQMVTZFDECNZJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.82, ALogP 4.76, HBA 7, HBD 2, PSA 80.8, QED 0.47
Compound (SMILES): Cn1cnc(NCc2ccc3[nH]ncc3c2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: MONRXVZDTSSEAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.86, ALogP 4.36, HBA 8, HBD 3, PSA 109.48, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIKey: QZBJWYBUXVGFSV-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.52, ALogP 3.46, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): Cc1cc(Br)c2c(c1)c(=O)oc1c(C)c(O)ccc12
InChIKey: JOZIANFGUFWKJB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 319.15, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: DDPMKDJRWHFNKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.94, ALogP 6.75, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: FWPHIPHSHQVZAQ-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.47, ALogP 1.5, HBA 6, HBD 5, PSA 115.17, QED 0.42
Compound (SMILES): NC(=O)c1cc(C(=O)O)cc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: HHBCQUFFCAYSRD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Non competitive inhibition against human DHODH
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.34, ALogP 4.84, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5cccnc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OAPHQYZGTIIVND-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.5, ALogP 2, HBA 7, HBD 5, PSA 128.06, QED 0.3
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCN)cc2)[C@H]1C(=O)NO
InChIKey: DOPZAFIJEYWGQT-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 427.55, ALogP 0.81, HBA 7, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCN)cc2)[C@H]1C(=O)NO
InChIKey: YTTGWCXMRQNZJI-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 441.58, ALogP 1.2, HBA 7, HBD 3, PSA 121.96, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2cccnc2)cn1
InChIKey: JTSHPPXRGYJGQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.86, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2ccccc21
InChIKey: SQHWWAQSQAEZOK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 269.37, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)cc1
InChIKey: DMJWZNXWQVNUNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.5, ALogP 5.63, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: HKAXLEJIOVCYCD-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.67, ALogP 2.37, HBA 8, HBD 3, PSA 134.27, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)C(O)CCO2
InChIKey: IOWHBWAURDUJKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): C=CCNCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: FYPGSJVROLPAHA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 334.46, ALogP 4.73, HBA 3, HBD 2, PSA 33.29, QED 0.59
Compound (SMILES): C=CCc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: KIXZZFGYIQRQPT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 280.32, ALogP 4, HBA 3, HBD 1, PSA 50.44, QED 0.44
Compound (SMILES): C=Cc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: YERWNPWXTZFJOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 266.3, ALogP 3.91, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CCc1cc(OC)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: RENXKFQJFVGQMB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.31, ALogP 3.53, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): C=CCOCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: ULUIFFMKNJLGOU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 335.45, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: FLXKJKBDBACQDP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.52, ALogP 5.87, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: KPKPMULDXRAMNI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.89, ALogP 5.97, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O
InChIKey: UCLRDDFYVYAFHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)nc2c1
InChIKey: FXBYCOIBSNRTHQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.89, ALogP 4.18, HBA 5, HBD 6, PSA 173.38, QED 0.17
Compound (SMILES): NCCOc1cncc(/C=C/c2ccncc2)c1
InChIKey: ZMBDLCDLIZXFHY-OWOJBTEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 241.29, ALogP 1.98, HBA 4, HBD 1, PSA 61.03, QED 0.87
Compound (SMILES): CCCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: OTAVWHYNRBBEDJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.53, ALogP 6.09, HBA 3, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: DSQHSSRIEMGNLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): N[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: CQVACJFVYXJFFS-UEKDZROGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.9, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): CCOc1ccc(CCc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: CJZBCEIKNYCEBR-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.5, ALogP 1.53, HBA 7, HBD 5, PSA 124.4, QED 0.36
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: CIGWGSDXHAORBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): Cn1cnc(NCc2ccccn2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: DDELVQRHOIJSSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.87, HBA 8, HBD 2, PSA 93.69, QED 0.52
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1
InChIKey: ATMJJEZNNJSDSO-TYBKAHOSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.52, ALogP 5.19, HBA 4, HBD 1, PSA 61.03, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CC[C@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: CCZXZVFJUFMBBA-NWAHQLIBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 567.78, ALogP 4.79, HBA 4, HBD 4, PSA 103.47, QED 0.14
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: IKGJNEBAOUMBHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 438.88, ALogP 4.25, HBA 9, HBD 2, PSA 99.26, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIKey: OBMYSEDXBIHVBU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Non competitive inhibition against human DHODH
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.45, ALogP 5.12, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2C)cc1)C(=O)O
InChIKey: DUYSLKPVWQFSOB-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 492.49, ALogP 6.01, HBA 5, HBD 1, PSA 85.97, QED 0.28
Compound (SMILES): C#CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LWZOHIDILGLXGF-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.53, ALogP 1.87, HBA 6, HBD 2, PSA 95.94, QED 0.31
Compound (SMILES): C/C=C/COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZYZUZMRFPDIWGW-RGDDUWESSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.52, ALogP 2.03, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC(=O)N1Cc2ccccc2CCc2ccccc21
InChIKey: IFIUAJMVHXAYCZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 251.33, ALogP 3.34, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)nc2c1
InChIKey: FXLFNEVHWHPROF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.45, ALogP 3.53, HBA 5, HBD 6, PSA 173.38, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: SHTYCRVVDNRZDY-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZMAYDSCNOCAOHA-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.59, ALogP 2.65, HBA 6, HBD 2, PSA 95.94, QED 0.29