lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-VXKWHMMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: VFYQZTSTHAKQER-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.46, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3)c1ccc(F)cc1
InChIKey: FMLFWOCCEJXPCC-PMACEKPBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.53, ALogP 4.57, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(CCCN1CC[C@H]2c3cccc4c3N(CCO4)[C@H]2CC1)c1ccc(F)cc1
InChIKey: XCUDOUJECKZVAJ-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.49, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)c1ccnc2ccccc12
InChIKey: PSQZNYNIMSKARP-BLLLJJGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 0.84, HBA 5, HBD 2, PSA 106.32, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): C[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccnc3ccccc23)CC1
InChIKey: QMSPXZINNSNSNF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.01, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: NLIXCGBSWRSMCZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.82, HBA 4, HBD 0, PSA 77.3, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
InChIKey: SZHQMQDOBHYIJA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 2.35, HBA 4, HBD 0, PSA 77.3, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnc2ccccc12
InChIKey: ZVTXKOFGZCKPFO-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.91, ALogP 4.05, HBA 4, HBD 0, PSA 77.3, QED 0.61
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: QIQBJVQENOLCBL-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 1.84, HBA 5, HBD 0, PSA 86.53, QED 0.78
Compound (SMILES): CC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: WLKJRDDXFQEKNZ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 3.24, HBA 4, HBD 0, PSA 77.3, QED 0.77
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: KPKFBZFHTVBXOB-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.2, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: HORGXJBYAFYHNY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.18, HBA 4, HBD 0, PSA 60.23, QED 0.87
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)CC(=O)N1CCC[C@H]1C#N
InChIKey: VHQNGIYGVDQVQD-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP -0.05, HBA 5, HBD 0, PSA 91.44, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: CXRDIYCIXJOTBY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.32, ALogP 1.46, HBA 5, HBD 0, PSA 74.81, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccc(F)cc2)nn1
InChIKey: QYEKQOYAYJWVDT-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 1.6, HBA 5, HBD 0, PSA 74.81, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(CCC(=O)N2Cc3ccccc3C2)nn1
InChIKey: KXWJQHHCYYJBCT-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 1.27, HBA 6, HBD 0, PSA 95.12, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2cccc3ccccc23)nn1
InChIKey: JEQIFYGURRYDHI-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 2.61, HBA 5, HBD 0, PSA 74.81, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccncc1
InChIKey: QNDFOEYFDNZPFT-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 0.33, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1
InChIKey: XWOCACGCHOXVHP-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.73, ALogP 0.98, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Br)c1
InChIKey: OBPHWPOFNKZVTB-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.18, ALogP 1.09, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(N)c1
InChIKey: LJJSDBXIIMKYCD-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP -0.09, HBA 5, HBD 2, PSA 112.11, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1
InChIKey: XLDGEWVOCOXLNE-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 1.99, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIKey: PEIGQCUUABOKIO-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 2.01, HBA 6, HBD 1, PSA 104.55, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1
InChIKey: NPTPMAMSSQKOKH-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 1.86, HBA 5, HBD 1, PSA 109.88, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccncc1
InChIKey: QWDLZJWJBMCYCH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.25, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1
InChIKey: AAKIUXAGDURVCO-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP -0.38, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnnc1
InChIKey: UZLOJGKSOYCGNC-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.27, ALogP -0.28, HBA 5, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZLOHMZQDNJLLNP-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP -0.34, HBA 5, HBD 1, PSA 91.02, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1
InChIKey: AUGPBTYKMNUDPD-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1
InChIKey: LTHNMKNDEOGPBM-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1c[nH]cn1
InChIKey: SXYMSDCEMARUFK-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP -0.42, HBA 4, HBD 2, PSA 101.88, QED 0.77
Compound (SMILES): Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PCAKJIOLXFXXJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.34, ALogP 0.7, HBA 5, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: UPQFPOMWLDEBGI-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 0.23, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1
InChIKey: IQIRBDLGQIDXDG-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.51, HBA 4, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: ZCTZDRRIVCTEJP-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.32, ALogP 1.43, HBA 4, HBD 2, PSA 102.3, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]ccc12
InChIKey: VLLQATRRTWXIFV-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.32, ALogP 0.81, HBA 4, HBD 2, PSA 101.88, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: AIGXGABJOMVELA-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 2.01, HBA 5, HBD 2, PSA 114.77, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCC(=O)N4CCC[C@H]4C#N)ccnc3[nH]2)cc1
InChIKey: KNEATCQGGFDGRB-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.88, HBA 6, HBD 2, PSA 124, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ncnn12
InChIKey: JYTXLAIYDQBXKG-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.29, ALogP -0.63, HBA 7, HBD 1, PSA 116.28, QED 0.81
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1
InChIKey: DRONBOFUARZCGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.38, ALogP 1.21, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1
InChIKey: FVSBJBDWRXNZCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.38, ALogP 0.91, HBA 5, HBD 2, PSA 115.56, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1
InChIKey: JRSDDATYOWGQMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 362.79, ALogP 1.55, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: JZPVHSMJZGYEJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.38, ALogP 1.24, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIKey: OXAALOVFPGKLRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 356.4, ALogP 1.55, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIKey: JGFKRLHJJAGXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.4, ALogP 1.25, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: WKSXNSMQLGMRAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.82, ALogP 1.9, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)n1sc2ccccc2c1=O
InChIKey: QZFUTELGYWUBNF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 355.42, ALogP 2.98, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: GELFDQDYMKEZRK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenoceptor in Wistar (Krf:(WI) WU) rat endothelium-denuded tail artery assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 38.64 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.58, ALogP 3.79, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: PRBFQLUJPVQDGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.57, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)N(C)C(=O)C2(C)c2ccccc2)CC1.Cl
InChIKey: IVCAEPYRFIZWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 464.61, ALogP 3.8, HBA 5, HBD 0, PSA 56.33, QED 0.42
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2)CC1.Cl
InChIKey: ILVAWRRDRHCBOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.61, ALogP 4.22, HBA 4, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)N(Cc3ccccc3)C(=O)C2(C)C)CC1.Cl
InChIKey: WXMBYBQIBBAMAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.64, ALogP 4.23, HBA 5, HBD 0, PSA 56.33, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CCCCCN3C(=O)N(Cc4ccccc4)C(=O)C3(C)C)CC2)c1.Cl
InChIKey: XIQRHPNQNNPLJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.64, ALogP 4.23, HBA 5, HBD 0, PSA 56.33, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2F)CC1.Cl
InChIKey: BBSHNIFJIZMMDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.6, ALogP 4.36, HBA 4, HBD 0, PSA 47.1, QED 0.41
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: IHCOUNHIXULLBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.6, ALogP 4.36, HBA 4, HBD 0, PSA 47.1, QED 0.41
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2F)CC1.Cl
InChIKey: BEPAUDFZNLOQGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 484.59, ALogP 4.5, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2F)CC1.Cl
InChIKey: VTOCZKVEOGTXDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 502.58, ALogP 4.64, HBA 4, HBD 0, PSA 47.1, QED 0.37
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: JFMXQIZKNMCOKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.59, ALogP 4.5, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: WICBFQOIMPMYDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 586.39, ALogP 6.84, HBA 4, HBD 0, PSA 47.1, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: ZFRGBTOBYYFFCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 586.39, ALogP 6.84, HBA 4, HBD 0, PSA 47.1, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N1CCCCCN1CCN(c2ccc(Cl)cc2)CC1.Cl
InChIKey: YESSCTJUTRBLCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 551.95, ALogP 6.18, HBA 4, HBD 0, PSA 47.1, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1.Cl
InChIKey: SZNATCJGGOZJDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)NO
InChIKey: OJIBZKCCZAUUJU-GLBTYYSXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.51, ALogP 4.11, HBA 4, HBD 4, PSA 103.45, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)cc1)NO
InChIKey: QZYGGSWWGQVIME-UXZSZYKQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.54, ALogP 4.04, HBA 4, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: WPUMMIJDKOEGAE-MNTLFOFUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1)NO
InChIKey: HGSGBMMKQRFPCG-MNTLFOFUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.5, ALogP 4.25, HBA 4, HBD 4, PSA 103.45, QED 0.17
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: KSERMQYRUJVJJE-BODNZJIQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): Cl.O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NCc2ccc(Cl)cc2)cc1)NO
InChIKey: DXFLOLJKXVTSTP-WALPPXACSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.98, ALogP 5.12, HBA 4, HBD 4, PSA 86.38, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)c1)NO
InChIKey: RIBPIJSYAFHOJA-SYZXBLONSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 403.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1
InChIKey: QTHNHFXMMJFBBH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of SIRT3 (unknown origin) by luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.49, ALogP 5.8, HBA 2, HBD 3, PSA 68.88, QED 0.35
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC-11 using RHKK(Ac) as substrate
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: VTAUBQMDNJOEAK-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COc1cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)ccn1
InChIKey: MMIABLSMKGWQKD-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 403.53, ALogP 4.33, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: QZFYDBYKVILCQC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 678.23, ALogP 8.25, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-KGQXAQPSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-CLSOAGJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12
InChIKey: VLGXXWPDZBNZCC-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 0.87, HBA 5, HBD 1, PSA 98.98, QED 0.91
Compound (SMILES): Cc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1
InChIKey: ZXCBAKXWAIOPLD-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: SPPRVRBKPIWARX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12
InChIKey: JYZCEZUNDURZDS-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 3.22, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: UYMLFTZHDJPISZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP in human U87MG cells using Suc-Gly-Pro-AMC as substrate by fluorescence based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: WVYNDXWJAOOXTA-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 374.35, ALogP 1.73, HBA 5, HBD 1, PSA 95.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: OVPLVZCYQCLIBW-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.22, ALogP 2.49, HBA 4, HBD 1, PSA 86.09, QED 0.82
Compound (SMILES): N#Cc1cccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c12
InChIKey: HWHCDLSGDGKOSD-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.33, ALogP 1.6, HBA 5, HBD 1, PSA 109.88, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccnc2ccccc12
InChIKey: HNILXENRYUEFQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 1.59, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12
InChIKey: KDSKSYZDLVUANF-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.15
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12
InChIKey: DUYGEGPWDDIKKU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.81, ALogP 1.76, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIKey: WYMQACLXNAFBRM-MEMLXQNLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.55, ALogP 7.14, HBA 3, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BNMAWKODXGBMCG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)ccnc4c3)cc2)CC1
InChIKey: RDDGLYXQKYYPAJ-MEMLXQNLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 4175 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.57, ALogP 6.9, HBA 3, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2n1
InChIKey: DWNZVBRWWMFCAO-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.59, ALogP 7.21, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1
InChIKey: GRMDIAZNKAUWLE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)[n+]([O-])c3)cc2n1
InChIKey: CENLJZLJQAZGOA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.51, ALogP 4.59, HBA 5, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): COc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1OC
InChIKey: MPCFYBGGGLVQEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.52, ALogP 2.89, HBA 6, HBD 3, PSA 103.89, QED 0.51
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2cc(O)c(O)cc2[nH]c1=O
InChIKey: LANSNGGYDDMUGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.47, ALogP 2.29, HBA 6, HBD 5, PSA 125.89, QED 0.4
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)ccc23)C1
InChIKey: IGHMIAGOLBUWJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 20270 nM (pChEMBL 4.690000057220459)
Descriptors: MW 460.51, ALogP 5.11, HBA 5, HBD 2, PSA 105.48, QED 0.44