lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
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-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 375.37, ALogP 2.49, HBA 8, HBD 1, PSA 112.88, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1
InChIKey: ONYYUJXCCOMYFA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.56, ALogP 4.83, HBA 5, HBD 6, PSA 173.38, QED 0.16
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C#N)nc3N21
InChIKey: ODIYOIFSMXHLCU-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 2547 nM (pChEMBL 5.590000152587891)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HSUZJVHYLRSSQM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.34, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIKey: FDQUXSGTFCSPGG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.28, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
InChIKey: NLWIJACRNBYWAM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
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)N1Cc2ccccc2CSc2cccc(Cl)c21
InChIKey: RXYYAZLPECEFGV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 303.81, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.71
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
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.26, ALogP 5.15, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2ccc(C(F)(F)F)cc21
InChIKey: KALOTUVSRCRDLJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.37, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(C)(C#N)NC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: LQRSXZPMVCAXFW-RRHJKOLHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 1.95, HBA 3, HBD 2, PSA 78.91, QED 0.83
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(=O)O
InChIKey: SBEKBLIYTASPMP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.31, ALogP 3.8, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccc(C#N)cc1-c1cc(C(CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: ZIPBJYAJKROKTE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.48, ALogP 3.41, HBA 7, HBD 6, PSA 206.4, QED 0.15
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
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 299.4, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(O)ccc21
InChIKey: FGHZNDNVAIIGHI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 285.37, ALogP 3.55, HBA 3, HBD 1, PSA 40.54, 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
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 327.43, ALogP 5.01, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)cc1Cl
InChIKey: HQBJZNMKRRABTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.3, ALogP 6.9, HBA 4, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): CN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIKey: BOCHPXUJWMNYLD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.34, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.78
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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: Inhibitory activity against EGFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 723.92, ALogP 2.18, HBA 7, HBD 5, PSA 186.12, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: SIDPAUALBWQCMI-NGXTUNLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(=O)NCCCCCCCC
InChIKey: QTSBRADNRQVFRV-NRNPVHEPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of TLR2-mediated IL8 secretion in human THP1 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1338.99
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 3992 nM (pChEMBL 5.400000095367432)
Descriptors: MW 675.88, ALogP 3.51, HBA 5, HBD 6, PSA 163.73, QED 0.06
Compound (SMILES): FC(F)(F)c1cc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)ccc1Cl
InChIKey: JGWQNUOAXFKYCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.85, ALogP 7.26, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccncc2)cn1
InChIKey: ADANYDBBSQBDMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.86, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CN(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JPGPVRMKNXNWKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.37, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1OC1CCN(C)CC1
InChIKey: KLRDWNMMZDDJGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2cccc3ccccc23)cc1O
InChIKey: VEVIHFDYDQIEBJ-NZQKXSOJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 753.5 nM (pChEMBL 6.119999885559082)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 255.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.46, ALogP 5.45, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCOc1ccccc1.N
InChIKey: AQQFXZPCUBPWCG-FERBBOLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 433.49, ALogP 1.37, HBA 5, HBD 3, PSA 125.04, QED 0.57
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
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.21, ALogP 5.38, HBA 5, HBD 2, PSA 59.07, QED 0.63
Compound (SMILES): COc1cc(OC2CCN(S(C)(=O)=O)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: KUQKYMFIGLVQMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 9601 nM (pChEMBL 5.019999980926514)
Descriptors: MW 480.95, ALogP 3.98, HBA 7, HBD 1, PSA 93.65, QED 0.57
Compound (SMILES): COCCOc1cc(OC2CCOCC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: ZJHGIJPRXGNXSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.89, ALogP 4.75, HBA 7, HBD 1, PSA 74.73, QED 0.5
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccs1
InChIKey: KHKGRAJSFGJEPY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.37, ALogP 3.89, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccs1
InChIKey: WCUSZTFTCOTZHT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.45, ALogP 4.91, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): N=C(N)Nc1ccc([C@H]2C[C@@H](O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)nc1
InChIKey: MPQSSIJVZYWCOH-APHKKCJPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 348.42, ALogP -1.67, HBA 5, HBD 10, PSA 218.82, QED 0.22
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSC(C)=O)=CC(C)(C)N2
InChIKey: ZIWULKAFQVYSMS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.28, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: ZRJCHXNMSSVIBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.87, ALogP 4.1, HBA 7, HBD 3, PSA 105.24, QED 0.57
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
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.27, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CC1CCN([C@@H]2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CC3CCNCC3)C2=O)CC1
InChIKey: FLJLGJKLCGQKKZ-KAYWLYCHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.09, ALogP 6.1, HBA 5, HBD 1, PSA 46.5, QED 0.45
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
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 411.82, ALogP 4.86, HBA 6, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: NTZYOTXUVHBKSM-YBSOJNAPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 553.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 570.71, ALogP 3.17, HBA 8, HBD 5, PSA 138.02, QED 0.24
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
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-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
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): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4N)c3O)nc2c1
InChIKey: KLIWSPNZLMZLEF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.46, ALogP 3.11, HBA 6, HBD 7, PSA 199.4, QED 0.12
Compound (SMILES): CC1(F)CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CC3CCNCC3)C2=O)CC1
InChIKey: LQAUSOVDKYFMFH-FXDYGKIASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.08, ALogP 6.19, HBA 5, HBD 1, PSA 46.5, QED 0.43
Compound (SMILES): N[C@H](COc1ccc(/C=C/c2ccncc2)cn1)Cc1ccccc1
InChIKey: JEJWDSQOWMJZBM-YJJPMGAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 43010 nM (pChEMBL 4.369999885559082)
Descriptors: MW 331.42, ALogP 3.6, HBA 4, HBD 1, PSA 61.03, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIKey: BQAKNRDEPAZDKP-YJJPMGAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 400.48, ALogP 4.09, HBA 5, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: BVXYQBNGCHAKSP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.78, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.7
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 478.89, ALogP 4.18, HBA 5, HBD 6, PSA 173.38, QED 0.17
Compound (SMILES): O=C1c2c(n(CC3CCNCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)CC1N1CCC(F)(F)CC1
InChIKey: QEWJDKVCDFGZSN-WUBHUQEYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 528.04, ALogP 6.1, HBA 5, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): N#CCNC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: JJXIZQRHRWBYAO-KIPDHUPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 1.17, HBA 3, HBD 2, PSA 78.91, QED 0.73
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: VYJCLNTYSDMSRS-DNXSLQQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 261.37, ALogP 1.56, HBA 3, HBD 2, PSA 78.91, QED 0.81
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.72, ALogP 3.15, HBA 8, HBD 3, PSA 134.27, QED 0.18
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc(O)c1
InChIKey: UWJCJSXOLBVAPX-PXPVJAHISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.42, ALogP 3.3, HBA 5, HBD 2, PSA 81.26, QED 0.69
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.49, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: OIXYHRZFKWJACP-SFGTWLEPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 554.71, ALogP 3.79, HBA 7, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO
InChIKey: AANXPIMDONQTQF-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 420.47, ALogP 5.48, HBA 5, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): CC(C)[C@H](N)COc1cncc(/C=C/c2ccncc2)c1
InChIKey: UOAMFFRIHFFHTO-REMYHPOOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 283.38, ALogP 3.01, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1
InChIKey: QWHTUOJQQMXSOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.5, ALogP 5.27, HBA 4, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CC3CCNCC3)C2=O)CC1=O
InChIKey: UFEJMOYXKDWUSF-WUBHUQEYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 521.06, ALogP 4.14, HBA 6, HBD 1, PSA 66.81, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc5c(c4)OCC5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JIQDXQSGNNHQOD-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 427.45, ALogP 0.87, HBA 7, HBD 5, PSA 124.4, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccccc1
InChIKey: UMULGPSQNQMYNC-YJJPMGAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.42, ALogP 3.6, HBA 4, HBD 1, PSA 61.03, QED 0.72
Compound (SMILES): Cn1cnc(NCc2ccc(F)c(F)c2)c1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIKey: GQMVTZFDECNZJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic 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): N[C@H](COc1cncc(/C=C/c2ccnc(Oc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: MSGFDGARFSWAMJ-LTDXDOBXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.55, ALogP 5.87, HBA 5, HBD 2, PSA 86.05, QED 0.29
Compound (SMILES): CN1CCC(Cn2c3c(c4ccccc42)C(=O)C(N2CCN(C)CC2)C[C@H]3Oc2ccc(Cl)cc2)CC1
InChIKey: JQOSMURZPWPUEW-SSYAZFEXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.11, ALogP 4.96, HBA 6, HBD 0, PSA 40.95, QED 0.48
Compound (SMILES): N[C@@H](CCc1ccccc1)COc1cncc(/C=C/c2ccncc2)c1
InChIKey: UHEKFNIUGJXZOP-BXKJMJEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.45, ALogP 3.99, HBA 4, HBD 1, PSA 61.03, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIKey: QZBJWYBUXVGFSV-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.15, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C1CCCCC1
InChIKey: YAPCTVNKWVWBJJ-HQTXQMFDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 724.9, ALogP 2.52, HBA 8, HBD 5, PSA 192.11, QED 0.13
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)OC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: XIPVCPAVHZMILG-ZOOBLFDKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 724.9, ALogP 2.61, HBA 8, HBD 4, PSA 183.32, QED 0.22
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(C#Cc2ccccn2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: GJWYBYMUVUCQNH-DIKLSXIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 703.84, ALogP 3.83, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: AHEDBTSELMBNTN-GOADRSPRSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 556.69, ALogP 2.92, HBA 8, HBD 5, PSA 138.02, QED 0.26
Compound (SMILES): N#Cc1cccc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c1
InChIKey: ZTHCLLAIZUAHHH-FNEOHHHZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 356.43, ALogP 3.47, HBA 5, HBD 1, PSA 84.82, QED 0.7
Compound (SMILES): Cc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1F
InChIKey: QVTUZKIVMRMMGD-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 417.43, ALogP 1.38, HBA 6, HBD 5, PSA 115.17, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(NS(=O)(=O)O)ccc2C[C@H]1C(=O)NCCc1ccccc1
InChIKey: BQLZPYKGJZSGNX-FQEVSTJZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 475.57, ALogP 2.92, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIKey: QFVBCBVYXYQXAP-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.43, ALogP 1.74, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: SHFKJTAOPUONMB-LAWULNKUSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.52, ALogP -2.76, HBA 12, HBD 7, PSA 203.44, QED 0.21
Compound (SMILES): CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: CUWIFARYEDKKRP-JBICGJHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 291.4, ALogP 1.02, HBA 4, HBD 2, PSA 90.35, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: DDPMKDJRWHFNKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 488.94, ALogP 6.75, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc2ccccc12
InChIKey: DZQYVIOHGJRCPS-YVSHKSEASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 381.48, ALogP 4.75, HBA 4, HBD 1, PSA 61.03, QED 0.5
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Competitive inhibition against human DHODH
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.34, ALogP 4.84, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CN(CC#N)C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: PJMDBHHDNUYPJV-VZSSSURWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.37, ALogP -0.26, HBA 5, HBD 3, PSA 110.58, QED 0.62
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 462.5, ALogP 2, HBA 7, HBD 5, PSA 128.06, QED 0.3
Compound (SMILES): N[C@@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-RRFGBZISSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): CCC1(CC)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(C[C@](C)(CC)C(=O)O)cc3)cc2O1
InChIKey: IKZJJSUMVFAYCA-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 555.03, ALogP 8.13, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCN)cc2)[C@H]1C(=O)NO
InChIKey: DOPZAFIJEYWGQT-INIZCTEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.55, ALogP 0.81, HBA 7, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccc4ncccc34)c3ccccc23)cc1
InChIKey: SWVAVIJKHJQFOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.52, ALogP 6.89, HBA 4, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cn[nH]c3)c3ccccc23)cc1
InChIKey: VPAGPQVNEKJGEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.77, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)COc1cccc(O)c1C(=O)OC
InChIKey: MZAGAWCCLHISNE-HNNXBMFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 493.49, ALogP 0.47, HBA 8, HBD 4, PSA 171.57, QED 0.32
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCN)cc2)[C@H]1C(=O)NO
InChIKey: YTTGWCXMRQNZJI-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 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): N=C(N)Nc1ccccc1NC(=O)O[C@H]1C[C@@H](O)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: MSIAZNKRPGSZGN-KXNHARMFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 406.45, ALogP -1.23, HBA 6, HBD 11, PSA 244.26, QED 0.21
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3C)C2=O)CC1
InChIKey: BUBAWRGTUJWAJK-BPGUCPLFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.94, ALogP 4.15, HBA 5, HBD 0, PSA 37.71, QED 0.63
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
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.5, ALogP 5.63, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)O[C@@H]2C[C@H](Oc3ccc(NC(=N)N)cc3N=C(N)N)[C@@H](N=C(N)N)C[C@H]2N=C(N)N)ccc1F
InChIKey: KSVIETPDDDPQAH-OGWHTMIXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 571.62, ALogP -0.21, HBA 7, HBD 10, PSA 302.66, QED 0.15
Compound (SMILES): Cn1cc(C(CN)c2cncc(/C=C/c3ccncc3)c2)c2ccccc21
InChIKey: SJDGHXXYFFXVPE-VOTSOKGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.46, ALogP 4.23, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CC[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: NWUVYAAEXDXAHP-PEUWERNUSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.69, ALogP 2.92, HBA 8, HBD 5, PSA 138.02, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Br)c4O)c3O)nc2c1
InChIKey: GRWCDFVTCGNROE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.79, ALogP 4.65, HBA 6, HBD 7, PSA 193.61, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4O)c3O)nc2c1
InChIKey: PMAHIFZGWJQMHM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.34, ALogP 4.54, HBA 6, HBD 7, PSA 193.61, QED 0.13
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 527.67, ALogP 2.37, HBA 8, HBD 3, PSA 134.27, QED 0.21