lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-CTNGQTDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COCCOC1=CC(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: NJCUNQUSESGZLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione
Measurement: IC50 = 474.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.43, ALogP 1.66, HBA 10, HBD 1, PSA 118.1, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCc1nc(O)c(CNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: BOYVBTQTUISOKQ-XQIDWOBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 869.04, ALogP 3.41, HBA 11, HBD 7, PSA 237.33, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WVYRVUOIHZEQJK-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.48, ALogP 1.07, HBA 7, HBD 5, PSA 124.4, QED 0.39
Compound (SMILES): Cn1cc(CCc2ccc3c(c2)CCO3)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIKey: WCDHDALKRYVAPN-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.51, ALogP 1.08, HBA 8, HBD 4, PSA 113.54, QED 0.44
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: HNUXVDBAJYLTKP-ZETCQYMHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 0.54, HBA 4, HBD 2, PSA 91.22, QED 0.69
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-FPOVZHCZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CNC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)NCC#N
InChIKey: YAOVCTOYZLWTGL-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIKey: WFIHUJGSDBPSIV-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.36, ALogP 1.44, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCC#N
InChIKey: VYIYEUDSECIPLS-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIKey: SDZKELBCDXVVFO-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.4, ALogP 2.24, HBA 4, HBD 3, PSA 107.01, QED 0.72
Compound (SMILES): CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PFTNGMXDAPTVQN-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.39, ALogP 1.83, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibitory activity against human SIRT2
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COCCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: AVWYVNDORFCKIL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.66, ALogP 2.65, HBA 8, HBD 2, PSA 110.59, QED 0.5
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIKey: NNYYRAYHKLIOCA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.7, ALogP 3.18, HBA 8, HBD 2, PSA 110.59, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1
InChIKey: WPVXVVULHKNUFP-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 289.33, ALogP 1.89, HBA 4, HBD 2, PSA 91.22, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)NCC#N
InChIKey: KOHGUGSNPBPKFR-NSHDSACASA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.32, ALogP 1.36, HBA 5, HBD 2, PSA 104.36, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N
InChIKey: YVHNCUDZYGRDIA-NSHDSACASA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
InChIKey: NUTWPMXNWZRDOX-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 359.45, ALogP 2.98, HBA 5, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N
InChIKey: IUQLLQAVULHKJG-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC#N
InChIKey: ILOWUFANBJIDAV-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC#N
InChIKey: UXZGGUFCNYTORD-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CCNc1cccc(OC2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)c1
InChIKey: JBOAWYKUNQTYRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.52, ALogP 3.51, HBA 10, HBD 2, PSA 120.9, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N
InChIKey: ZBNPMOCJFPOVIC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.16, HBA 4, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): CCOC1=CC(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: CGVKSBWVLPRDJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.4, ALogP 2.03, HBA 9, HBD 1, PSA 108.87, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: SWSSHGSRPZMMDM-CYYJNZCTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 4.78, HBA 6, HBD 2, PSA 124.42, QED 0.35
Compound (SMILES): CN1CCN(N(C)c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: MMUIAKYOGHHOQR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.65, ALogP 2.48, HBA 8, HBD 2, PSA 104.6, QED 0.57
Compound (SMILES): Clc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1
InChIKey: OEIWNDGDGDPXIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Fast Patch Assay: Representative compounds were tested for hERG activity using the Fast Patch assay available from WuXiApptec (Shanghai China).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.8, ALogP 3.64, HBA 5, HBD 1, PSA 51.45, QED 0.8
Compound (SMILES): CC(C)N(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: KAHVCOQMJMDMDN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.72, ALogP 4.19, HBA 7, HBD 2, PSA 101.36, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1
InChIKey: IVUBNTNWKIPCPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to non phosphorylated PIM1
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.37, ALogP 3.42, HBA 5, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: NZXXENIHXAGUDV-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.39, ALogP 2.36, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: INDFSDFXZLRPHJ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 323.35, ALogP 2.29, HBA 4, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C5CCOCC5)CC4)n3)cc2)CCCCC1
InChIKey: IZKGHSCQVMNFGT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.7, ALogP 3.18, HBA 8, HBD 2, PSA 110.59, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N
InChIKey: HFIXINSRDQMCHS-QMMMGPOBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.31, ALogP 2.46, HBA 4, HBD 2, PSA 91.22, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N
InChIKey: DFNBKHLKNBACHM-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.41, ALogP 2.49, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)=CC1=O
InChIKey: XMTZJEZOKDYHFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione
Measurement: IC50 = 239.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.48, ALogP 2.34, HBA 9, HBD 1, PSA 102.88, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: LWYIOXZZSCDKMR-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1
InChIKey: OPPAJAHIIRKXDZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S in mouse splenocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 3.67, HBA 6, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PDUKBZKBRGAZFC-VIFPVBQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 287.38, ALogP 1.27, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: KXUSXCUMFSXFIW-JTQLQIEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 269.34, ALogP 1.71, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N
InChIKey: YXVFWKGVALYAGR-VIFPVBQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 1.03, HBA 4, HBD 1, PSA 82.43, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): N#CCNC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1
InChIKey: HYUNIFOAKFJSFI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 313.4, ALogP 2.08, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(Br)c2)CCCCC1
InChIKey: CYZWWELYRDUUFA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.24, ALogP 2.52, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: DBZCTQQEPKPNTO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.45, ALogP 3.43, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: WWKKPLWKYQGHBF-LBPRGKRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 1.66, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIKey: FATMLWUGEBQNST-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.43, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: BSDZXTVQJICEPK-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.59, ALogP 3.57, HBA 7, HBD 0, PSA 110.29, QED 0.25
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: IEGXKLYPPWABDL-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 508.62, ALogP 3.98, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): c1cc(N2CCNCC2)c2cc[nH]c2c1
InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from recombinant muscarinic M4 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: QCKJEQIYOITZDI-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UCWFALWQWRFWCH-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.36, ALogP 2.11, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: USDKSBHPFQRCGR-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2csc(-c3ccncc3)n2)CCCCC1
InChIKey: OPHPJJNODSFTJR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 369.45, ALogP 2.28, HBA 6, HBD 2, PSA 107.77, QED 0.79
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)cc2)CCCCC1
InChIKey: GCABKUPEEBXDGG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 1.34, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: DLEAZHSZUBHYLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione
Measurement: IC50 = 406.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MSJFYYXGZZIVOJ-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YDTJDBMJRVDMKU-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: FNURIBXCMKMVRL-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2F)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: GCQVILHNVZSRTL-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3c(C(=O)O)cccc23)c2ccc(Cl)cc2)cc1
InChIKey: FUFZXBPFZRPAOZ-QNEJGDQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 614.08, ALogP 5.06, HBA 8, HBD 3, PSA 164.96, QED 0.15
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: LPQXQLRRATZAID-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.55, ALogP 3.27, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: HISKJZZJMYSEGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.53, ALogP 5.57, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: VPHWCVUMWQOWOK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.51, ALogP 6.67, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1
InChIKey: VFBXMTYMQDPWHB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: IZAFVIFMEVBOTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.43, ALogP 3.16, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ncc[nH]2)c2ccc(Cl)cc2)cc1
InChIKey: YVHGINVRZRXJOT-ZMOGYAJESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 2.81, HBA 6, HBD 2, PSA 116.75, QED 0.38
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: AZWCDJJIOYIMQH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.94, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CCC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(C)cc2)cc1
InChIKey: PJOYUFYVLCJASN-ZQHSETAFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 5.48, HBA 6, HBD 2, PSA 124.42, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: JDHIDTYIXYVCAE-JSGCOSHPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-CQSZACIVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)C(F)(F)F
InChIKey: OVMCXXCFMXEVLU-YUZLPWPTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 357.33, ALogP 2.51, HBA 4, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(C)C[C@](C)(NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: CQRINUQZTRDYLU-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.39, ALogP 2.36, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(Cl)cc2)cc1
InChIKey: LJGXREKFTOOZBM-MFKUBSTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.97, ALogP 3.79, HBA 6, HBD 2, PSA 108.3, QED 0.35
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: OASZIPASEZDIEW-HRTMPFAESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.65, ALogP 4.43, HBA 6, HBD 3, PSA 104.37, QED 0.16
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(N(CC)CC)cc2O)c2ccc(C)cc2)cc1
InChIKey: MPJYFSTUXZYWKA-VUTHCHCSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.67, ALogP 4.29, HBA 7, HBD 2, PSA 111.54, QED 0.26
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(Cl)cc4)no3)(CC1)CC2
InChIKey: MTKNADPZWOXUAF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.95, ALogP 6.75, HBA 6, HBD 0, PSA 69.63, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(C34CCC(c5nc(-c6ccc(F)cc6)no5)(CC3)CC4)n2C)c(Cl)c1
InChIKey: BUJHRGYKELNZBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.97, ALogP 5.88, HBA 7, HBD 0, PSA 78.86, QED 0.35
Compound (SMILES): CC(NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: IJMMXTFONLLCMY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-OVKKOYPGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(C)c1
InChIKey: OYHGPJOLAUFAHT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-CICSQNLLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against human SIRT1
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1ccccc1COc1ccccc1OCCNCCOc1c(OC)cccc1OC
InChIKey: KBOJVHFVCIFMSG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FLNMCYWWHVDYIM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.53, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)c1
InChIKey: UKNCZUARTFPATM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(I)cc23)c2ccccc2)cc1
InChIKey: YWQLZELWTCRLQP-BYYHNAKLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 604.43, ALogP 5.38, HBA 6, HBD 2, PSA 124.42, QED 0.21
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccn2)c2ccc(Cl)cc2)cc1
InChIKey: ULLDHNAKOOJKFD-MFKUBSTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 472.95, ALogP 3.48, HBA 6, HBD 1, PSA 100.96, QED 0.38
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1C
InChIKey: BGFYEOBLDYCILL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ZJPAUGHACIPCFI-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 522.65, ALogP 4.37, HBA 6, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIKey: VLRVNSBIFSUWHS-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.44, ALogP 3.32, HBA 4, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: JRPNHUJRYWPJMH-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 462.53, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CC(O)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: RHXHQAUPZQRDAQ-KFJBMODSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.31, ALogP 0.3, HBA 5, HBD 3, PSA 111.45, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: DEDBMNCDHFNYKX-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 300.1, ALogP 4.4, HBA 4, HBD 1, PSA 72.6, QED 0.67
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: XLRLZPOBHPIDFX-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc3ccccc3c2O)c2ccc(C)cc2)cc1
InChIKey: XBTYBBKGYXUZQU-MWAVMZGNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.63, ALogP 4.99, HBA 6, HBD 2, PSA 108.3, QED 0.23
Compound (SMILES): N[C@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-LLVKDONJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IMGQZBSGZRAKSV-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 203.24, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KPRDXJJAACANAI-WDSKDSINSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 189.21, ALogP 0.15, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC(C)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: RRUCUUPGLZWNQN-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 203.24, ALogP 0.54, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc(O)cc2O)c2ccc(C)cc2)cc1
InChIKey: QKCMTBFQEFVQAF-NLRVBDNBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 3.54, HBA 7, HBD 3, PSA 128.53, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2c(O)ccc3ccccc23)c2ccc(C)cc2)cc1
InChIKey: FDSZMQJDKINTMD-MWAVMZGNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.63, ALogP 4.99, HBA 6, HBD 2, PSA 108.3, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4F)no3)(CC1)CC2
InChIKey: ABRXERAODSGHDJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.49, ALogP 6.37, HBA 6, HBD 0, PSA 69.63, QED 0.3
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: ORFCLRGEMAZVIP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): COc1cc(O)ccc1-c1nnc(C23CCC(c4nc(-c5ccc(F)cc5)no4)(CC2)CC3)n1C
InChIKey: OWVVHBSDSJUALR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.52, ALogP 4.93, HBA 8, HBD 1, PSA 99.09, QED 0.44
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: ZWJVFWQBNXKWES-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: KODIHTNVVQWYDK-QIFDKBNDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.19, ALogP 4.32, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: HZEJBGVIAXRMKT-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): Clc1ccc(-c2noc(C34CCC(c5nnc6n5CCCCCC6)(CC3)CC4)n2)cc1
InChIKey: YWNBNSZDPNFYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.98, ALogP 5.64, HBA 6, HBD 0, PSA 69.63, QED 0.53
Compound (SMILES): Cn1c(-c2ccccc2OC(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: UEQOTLYIRXKYII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.51, ALogP 5.82, HBA 7, HBD 0, PSA 78.86, QED 0.34
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)c2ccc(C)cc2)cc1
InChIKey: TVYKZKRSYDWJQH-BYYHNAKLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 572.62, ALogP 4.33, HBA 8, HBD 3, PSA 178.79, QED 0.2
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: CNWDQZBURPNJRN-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP -2.1, HBA 7, HBD 3, PSA 144.62, QED 0.54
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: WWURWSMPPMGWSQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibitory activity against mouse 11beta-HSD1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.94, ALogP 5.87, HBA 6, HBD 0, PSA 69.63, QED 0.38