lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(NC)nc3c2cnn3-c2ccccc2)c1
InChIKey: XTTRZMGIAJVRQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.45, ALogP 3.27, HBA 7, HBD 3, PSA 96.76, QED 0.49
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1
InChIKey: MDQXGGYWQXEUEB-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3)C(=O)N2)c1
InChIKey: ZPUOCRDDGKPTED-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 533.65, ALogP 2.66, HBA 5, HBD 4, PSA 96.94, QED 0.29
Compound (SMILES): Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)cs1
InChIKey: KGPBNLSPHADRDS-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 262.23, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(F)s1
InChIKey: UXJANJAGBMNQDO-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.22, ALogP 3.69, HBA 3, HBD 1, PSA 38.91, QED 0.81
Compound (SMILES): Cc1sc(N)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: PNMSJMLODHYXJT-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.26, ALogP 3.86, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Fc1ccc(CSc2nc3cc(F)c(N4CCN(Cc5ccccc5)CC4)cc3[nH]2)cc1
InChIKey: IIXOKRLJQOTZKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 450.56, ALogP 5.46, HBA 4, HBD 1, PSA 35.16, QED 0.4
Compound (SMILES): CN1CCN(c2cc3[nH]c(SCc4ccc(F)cc4)nc3cc2F)CC1
InChIKey: NPSUGZFKWNMBHA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.46, ALogP 3.89, HBA 4, HBD 1, PSA 35.16, QED 0.7
Compound (SMILES): COc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: PVISFTMIHRDVDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-SWLSCSKDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1
InChIKey: NIOUBURJAWRLLO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: GYHNNUSRTFIIMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.58, ALogP 4.49, HBA 9, HBD 2, PSA 110.09, QED 0.34
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIKey: HJPGFVBOPVLZHD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 403.39, ALogP 4.73, HBA 6, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4c(Cl)cccc4Cl)cc3)nc2c1
InChIKey: DIQRCUKFXZHWCH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.31, ALogP 6.44, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(Cl)cc3o2)cc1
InChIKey: OHPNWMQDYDFNLI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): COc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc2c1
InChIKey: QFBAZZVCOGMWQK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 388.42, ALogP 4.83, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIKey: PNPSWKNCPDJKQN-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 398.42, ALogP 2.24, HBA 7, HBD 1, PSA 99.77, QED 0.58
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1cccc(C(=O)NCCCCO)c1
InChIKey: LRVBICNGRVVVTN-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.64, ALogP 1.37, HBA 10, HBD 4, PSA 166.51, QED 0.2
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIKey: AKGMEKVYMYOZBT-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 408.45, ALogP 2.65, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIKey: BGAAFMPMYBBQHT-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.44, ALogP 2.79, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NC3CCCCC3)ccc12
InChIKey: FXBFVSUZJQAATN-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 2.78, HBA 6, HBD 1, PSA 86.63, QED 0.72
Compound (SMILES): Nc1nc(-c2cc(C(F)(F)F)ccc2F)cs1
InChIKey: FPIUGVQEXYOXEA-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 262.23, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2F)c(F)s1
InChIKey: QVGMOYRWQOLNES-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.22, ALogP 3.69, HBA 3, HBD 1, PSA 38.91, QED 0.81
Compound (SMILES): Cc1sc(N)nc1-c1cccc(C(F)(F)F)c1F
InChIKey: KJWSGZGNAKYXEG-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 276.26, ALogP 3.86, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): COc1cc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)cc(OC)c1
InChIKey: KBLFYWPNKJNKAP-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 575.71, ALogP 2.54, HBA 7, HBD 4, PSA 115.4, QED 0.23
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1
InChIKey: QTFIQKQWACKFHA-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 262.23, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Nc1nc(-c2ccc(C(F)(F)F)cc2F)cs1
InChIKey: WTMCMRXAHVSYMO-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 262.23, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): O=P(O)(O)NP(=O)(O)O
InChIKey: GNGSOPFGGKKDQP-UHFFFAOYSA-N
Target: Type IV secretion-like conjugative transfer relaxase protein TraI (SINGLE PROTEIN), Escherichia coli (strain SMS-3-5 / SECEC)
UniProt: B1LRJ1
Assay: Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 176.99, ALogP -1.24, HBA 2, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): CN(C(=O)NO)c1ccccc1
InChIKey: UDJKPENTLREIMW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.18, ALogP 1.22, HBA 2, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12
InChIKey: CCWLNNLUNXJIPP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 539.64, ALogP 5.24, HBA 6, HBD 1, PSA 99.49, QED 0.36
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4c(C)cccc4Cl)cc3)nc2c1
InChIKey: DCYSDHOWHKRYNX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): COC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3C)c2c1C
InChIKey: UZZOQLBILGQXHO-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.56, ALogP 3.98, HBA 8, HBD 3, PSA 133.44, QED 0.34
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cc(Cl)ccc4Cl)cc3)nc2c1
InChIKey: ZSJUGCZOUGAKGY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.31, ALogP 6.44, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2ccc(C)c12
InChIKey: JWWMAYIADOITCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.51, ALogP 4.32, HBA 7, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1ccccc1C(=O)NCCCCO
InChIKey: NBBGSGXKOWXVHN-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 539.64, ALogP 1.37, HBA 10, HBD 4, PSA 166.51, QED 0.2
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc2c1
InChIKey: BIGKQIJRULIAAJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CCCCNC(=O)Cn1ccc2c(OC(C)C(=O)OCC)cccc2c1=O
InChIKey: JDAFVJFJOSXNSI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.44, ALogP 2.25, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: IYCJSGBIJLZWDK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.41, ALogP 4.69, HBA 5, HBD 1, PSA 88.15, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: NFBXJAYFPJYHPU-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.46, ALogP 2.38, HBA 8, HBD 1, PSA 105.09, QED 0.52
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: KWMBIIQCLUIHDI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.46, ALogP 2.74, HBA 8, HBD 1, PSA 105.09, QED 0.55
Compound (SMILES): Oc1cc(F)cc(F)c1
InChIKey: HJSSBIMVTMYKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydrase assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): NC(=S)N/N=C(/CCc1ccccc1)c1cccc(F)c1
InChIKey: ZDCVELFLAQPFOQ-CYVLTUHYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 301.39, ALogP 3, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): Oc1cc(F)ccc1F
InChIKey: INXKVYFOWNAVMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay
Measurement: Ki = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1
InChIKey: MCBWJRZWLSXSBN-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 545.68, ALogP 2.53, HBA 6, HBD 4, PSA 106.17, QED 0.26
Compound (SMILES): Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1
InChIKey: KQVXZPCFTHITPR-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 278.23, ALogP 3.43, HBA 4, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)N2)c1
InChIKey: DNXMSQGUVHRDBH-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 8177 nM (pChEMBL 5.090000152587891)
Descriptors: MW 501.63, ALogP 2.53, HBA 5, HBD 4, PSA 96.94, QED 0.32
Compound (SMILES): Nc1nc(-c2ccccc2F)cs1
InChIKey: MYAAMOSMVGVCBY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 194.23, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1nc(-c2c(F)cccc2F)cs1
InChIKey: ZRFCBSGOMCOUJG-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.22, ALogP 2.67, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): c1ccc(-c2cc3ncccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: JUMLWRBRLDKLFH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: LWXULUSSKWSHGL-HOXBYAFDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase tetrameric form by fluorescence anisotrophy
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1316.48
Compound (SMILES): O=C(Nc1nc2c(s1)COc1c(Cl)cccc1-2)c1ccc(Nc2ccncn2)cc1
InChIKey: GDIKDJYGXBIFOF-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.9, ALogP 5.14, HBA 7, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): c1ccc(-c2cc3cnccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: XPCKGZDJKQBSHO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc3ccncc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: UHKBJJRMTMPHQL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): O=C(NO)Nc1ccc(NC(=O)NO)cc1
InChIKey: AAGCROWGMVRBQK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 226.19, ALogP 0.71, HBA 4, HBD 6, PSA 122.72, QED 0.33
Compound (SMILES): O=C(NO)Nc1ccc(C(F)(F)F)cc1
InChIKey: DRFSQRMYIQLAMQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 220.15, ALogP 2.22, HBA 2, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CN(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QDWDPUOZHMWVAO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 211.18, ALogP 1.45, HBA 4, HBD 2, PSA 95.71, QED 0.44
Compound (SMILES): O=C(NO)Nc1ccc(Br)cc1
InChIKey: QFELVVGTIKGYJL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 231.05, ALogP 1.96, HBA 2, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): CCOc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: MYIGEQURFWGOFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): O=C(NO)Nc1ccc(OCc2ccccc2)cc1
InChIKey: PQXBDBGXKAZUEX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.28, ALogP 2.78, HBA 3, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): O=C(NO)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DXBVARSUKIUCDK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 197.15, ALogP 1.11, HBA 4, HBD 3, PSA 104.5, QED 0.37
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MDHJZTYSOIXDLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.44, ALogP 4.97, HBA 6, HBD 4, PSA 117.32, QED 0.45
Compound (SMILES): COC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: DFHMOQRTMBOIBI-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.66, ALogP 3.94, HBA 9, HBD 3, PSA 122.12, QED 0.28
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)CCN2
InChIKey: UQCJNMPNMQFILJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1
InChIKey: IWNQSGOVBGXBTK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3C)c2c1C
InChIKey: JHQIAJZKPABNDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.51, ALogP 3.96, HBA 7, HBD 3, PSA 124.21, QED 0.41
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4C)cc3)nc2c1
InChIKey: HGXUTDBBEAQNHX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.35, ALogP 6.2, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(F)cc4C)cc3)nc2c1
InChIKey: SHJANSQNKOCQHZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.44, ALogP 5.58, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: UUJCXYQAZRYJCU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.39, ALogP 4.73, HBA 6, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)nc2c1
InChIKey: PVTNTAZYHQWXKG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: WKMYRABSTSFCBR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)ccc3o2)cc1
InChIKey: CQDVRBBTROIYGZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.29, ALogP 5.58, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): CN(CCc1cccc(S(=O)(=O)CCO)c1)C(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: YXOJBJFFNKMVSU-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 615.76, ALogP 1.03, HBA 11, HBD 3, PSA 182.63, QED 0.2
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1cccc(S(=O)(=O)CCO)c1
InChIKey: GTKJOMSMQWFHHR-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 601.73, ALogP 0.69, HBA 11, HBD 4, PSA 191.42, QED 0.17
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: ZDOFXLSBOOGFCD-VAMGGRTRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.61, ALogP 0.98, HBA 9, HBD 4, PSA 157.28, QED 0.35
Compound (SMILES): Cc1ccc(/C(=N/NC(N)=S)c2ccccc2)cc1
InChIKey: DZOZYORQEZEOCT-SAPNQHFASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 269.37, ALogP 2.58, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/CCc1ccccc1)c1ccccc1
InChIKey: AEHHXKHHRMBYLD-SDXDJHTJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 283.4, ALogP 2.86, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(/CCc1ccccc1)c1cccc(Cl)c1
InChIKey: ZPJOOIQETRZYQI-CYVLTUHYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 317.85, ALogP 3.51, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1ccc(/C(=N/NC(N)=S)c2cccc(F)c2)cc1
InChIKey: PWOGTTWZSMQARN-JXAWBTAJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 287.36, ALogP 2.72, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)N/N=C(\CCc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: SCXZQHUVAMQHQY-HMMYKYKNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 352.29, ALogP 4.16, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): O=C(Nc1nc2c(s1)COc1c(F)cccc1-2)c1ccc(Nc2ccncn2)cc1
InChIKey: ITVHXHSRBWXBJI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.44, ALogP 4.63, HBA 7, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: DCJGHBWTJFHQCR-UEHMVRIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 5001 nM (pChEMBL 5.300000190734863)
Descriptors: MW 605.78, ALogP 4.14, HBA 5, HBD 4, PSA 96.94, QED 0.17
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cc(Br)cc(Br)c3)C(=O)N2)c1
InChIKey: LQWBBXAAGLDDLN-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 659.42, ALogP 4.05, HBA 5, HBD 4, PSA 96.94, QED 0.25
Compound (SMILES): O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccc(Nc2ccncn2)cc1
InChIKey: MQTAIEXCPYACHN-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at TPO receptor
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.45, ALogP 4.49, HBA 7, HBD 2, PSA 89.03, QED 0.52
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: VNYUGMZLAKLKAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1
InChIKey: PTXPTLPZSUXRMX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.67, ALogP 7.73, HBA 4, HBD 1, PSA 57.7, QED 0.24
Compound (SMILES): O=C(NO)Nc1ccc(O)cc1
InChIKey: CAQSGUJNTRWUMU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 168.15, ALogP 0.9, HBA 3, HBD 4, PSA 81.59, QED 0.29
Compound (SMILES): CCOc1c(Cl)cccc1OC(c1ccccc1)C1CNCCO1
InChIKey: FUHOKNRCOVAKDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2
InChIKey: NTRQSBNWMYCCJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.42, ALogP 3.64, HBA 6, HBD 4, PSA 117.32, QED 0.56
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(C3=Nc4c(N)ncnc4NCC3)cc2)c1
InChIKey: DNLUUFFUPPKOJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.44, ALogP 4.09, HBA 6, HBD 4, PSA 117.32, QED 0.52
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: LNFCZNULHJNFCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.59, ALogP 3.32, HBA 9, HBD 3, PSA 125.78, QED 0.34
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: FVARFCVQRUETKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.86, ALogP 5.31, HBA 6, HBD 4, PSA 117.32, QED 0.41
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCCC5=O)c4)ccc3C)c2c1C
InChIKey: HELDTQWJEULUSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.59, ALogP 4.22, HBA 7, HBD 3, PSA 120.73, QED 0.34
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(-n5ccnc5)c4)ccc3C)c2c1C
InChIKey: WYNNXHJPDJLRHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.56, ALogP 4.28, HBA 8, HBD 3, PSA 118.24, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c(C)c1
InChIKey: KVVKYQKBXASXET-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.48, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2c1
InChIKey: INCBAWARVUSCRU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.87, ALogP 6.8, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)cc1
InChIKey: NNYNPWQCTGJVFS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 426.39, ALogP 5.84, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: STLXONCCIMLQLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.31, ALogP 6.44, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): CC(=O)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: INVQEIMCIVIAPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.43, ALogP 5.02, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(C)(C)C)ccc3o2)cc1
InChIKey: GRLGNQNOZDNNOU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 414.51, ALogP 6.12, HBA 4, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1cccc(O)c1
InChIKey: FCXLPELOSVAJAY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 509.61, ALogP 1.63, HBA 9, HBD 4, PSA 157.28, QED 0.26
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(CO)ccc3o2)cc1
InChIKey: HQZKDABSFYZFRP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.42, ALogP 4.31, HBA 5, HBD 2, PSA 84.59, QED 0.51
Compound (SMILES): CN(CCc1cccc(O)c1)C(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: MFUYJSLHEVIPMZ-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 523.64, ALogP 1.97, HBA 9, HBD 3, PSA 148.49, QED 0.29
Compound (SMILES): NC(=S)N/N=C(\CCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JFGRHCAKWZRTBW-CVKSISIWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.39, ALogP 4.89, HBA 2, HBD 2, PSA 50.41, QED 0.31
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: SWWHTWZROMUIHA-XMHGGMMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.26, ALogP 3.89, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ONATVUQYXQRQNA-QTGMJVSOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.38, ALogP 3.96, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: KQRXZKZSIDZXHU-AFUMVMLFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 405.37, ALogP 4.62, HBA 2, HBD 2, PSA 50.41, QED 0.34
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: UMWDHBILBQOORP-QXIHQKPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 6768 nM (pChEMBL 5.170000076293945)
Descriptors: MW 529.69, ALogP 2.91, HBA 5, HBD 4, PSA 96.94, QED 0.29
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(CCOc3ccccc3)C(=O)N2)c1
InChIKey: FZLSLIXTGTZYGP-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 3514 nM (pChEMBL 5.449999809265137)
Descriptors: MW 545.68, ALogP 2.4, HBA 6, HBD 4, PSA 106.17, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: SRVVPQDBFKSCBK-PZDZJHPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase tetrameric form by fluorescence anisotrophy
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 2923.35
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1
InChIKey: XNSNKBMHPMOFOQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): O=c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1
InChIKey: TXAXABBSLWMLKG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 538.66, ALogP 6.42, HBA 5, HBD 2, PSA 90.56, QED 0.26
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1
InChIKey: IWSLAUNTMQRBKP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1ccc(OC)c2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: IVCJOZWNBVIQMX-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MMOUXLMPQFMDRD-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.49, ALogP 3.39, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): COc1cccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c12
InChIKey: QCSKEBJTDSIOLJ-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2
InChIKey: HMRCNHLZGISKIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: BYQDPWAYLMNNKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(-n5cccn5)c4)ccc3C)c2c1C
InChIKey: VUXICMXZQBHLEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 494.56, ALogP 4.28, HBA 8, HBD 3, PSA 118.24, QED 0.31
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2
InChIKey: ZXQPAYCROYPEFR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.87, ALogP 4.29, HBA 6, HBD 4, PSA 117.32, QED 0.52
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCN(C)CC5)c4)ccc3C)c2c1C
InChIKey: RGIUJLBCWXOSRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.65, ALogP 3.84, HBA 8, HBD 3, PSA 106.9, QED 0.34
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: GGNLSZIPFKRCBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 513.6, ALogP 3.93, HBA 8, HBD 3, PSA 112.89, QED 0.34
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(OC(F)(F)F)cc4)cc3)nc2c1
InChIKey: UKHLSOJGHXUXNV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 6.03, HBA 5, HBD 1, PSA 73.59, QED 0.38
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(OC(F)(F)F)c4)cc3)nc2c1
InChIKey: OASMPJOIYWXWOR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.42, ALogP 6.03, HBA 5, HBD 1, PSA 73.59, QED 0.38
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIKey: NXNMMJMQGPGDCC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.5, ALogP 6.49, HBA 4, HBD 1, PSA 64.36, QED 0.33
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4OC(F)(F)F)cc3)nc2c1
InChIKey: SACZXYGUCAZXNW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.42, ALogP 6.03, HBA 5, HBD 1, PSA 73.59, QED 0.38
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCSCCO
InChIKey: ITJBJWDFEVAKLX-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.63, ALogP 0.41, HBA 10, HBD 4, PSA 157.28, QED 0.24
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(=O)(=O)CCO
InChIKey: CHOQYAOKYWJVRP-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.63, ALogP -0.91, HBA 11, HBD 4, PSA 191.42, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCOCCO
InChIKey: VHENJJZKFLZVAS-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.57, ALogP -0.31, HBA 10, HBD 4, PSA 166.51, QED 0.24
Compound (SMILES): Cc1ccc(/C(=N/NC(N)=S)c2cccc(C(F)(F)F)c2)cc1
InChIKey: CTYIIVFLDQCJPG-STZFKDTASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 337.37, ALogP 3.6, HBA 2, HBD 2, PSA 50.41, QED 0.51