lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: SJEPSLCHAMJTGS-BHEJXMHWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1335.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: WXCTVUNKUSWOPF-DBNWJRPISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1236.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(N)=O
InChIKey: SBZOMEDZGHQUEC-YLABWZPDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1321.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: GNNLJDWWBUFONB-FDRFAUNISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1396.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: UQHFJHBHUFASGB-UTALAWHWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1240.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: NILUEKKGBBJGEI-GMIRWQTLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1254.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: IHQIQPDVEFSRDA-FSLKYBNLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1281.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: GOJIPEJMZLZSJH-NVAZTIMOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1253.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: VEZRVCLYSCFEKW-NVAZTIMOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1262.48
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCC(C)(C)O)nc21
InChIKey: BGOFMMCRAMGKAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: FKSQALHWIWYQJQ-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.93, ALogP 3.95, HBA 8, HBD 4, PSA 108.12, QED 0.44
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: IJWWOTCVYMBYJL-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.47, ALogP 3.44, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: MKNHQUCYYAXXMU-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.45, ALogP 3.05, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIKey: DCHDOYXSTZNERE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCCC(C)(C)O)nc21
InChIKey: DDRXYGOUYIHOPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.5, ALogP 3.17, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: PKDDEKWAXOEWTM-SFHVURJKSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.55, ALogP 3.81, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCC(C)(C)O)nc21
InChIKey: IXTWXNBAVMLHDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 4485 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.48, ALogP 3.3, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)CNc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: TVPWWXIFYWANPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.46, ALogP 3.79, HBA 7, HBD 3, PSA 87.89, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.38, ALogP 3.31, HBA 9, HBD 3, PSA 126.1, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: OTPFZAVDWPCJLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.47, ALogP 2.34, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2O)s1
InChIKey: HVCCBYPTQRNASA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 2.05, HBA 9, HBD 4, PSA 143.12, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCc1nc(S(C)(=O)=O)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: CUOKKAAJXBAYOA-JTHBVZDNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 548.63, ALogP 4.34, HBA 6, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): CCc1nc(C#N)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: SAZBDJSIVFUWHP-SYIFMXBLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.55, ALogP 4.81, HBA 5, HBD 1, PSA 73.95, QED 0.51
Compound (SMILES): CCc1nc(C(N)=O)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: MBGJCHYJWNDLDU-GWQXNCQPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 513.56, ALogP 4.04, HBA 5, HBD 2, PSA 93.25, QED 0.48
Compound (SMILES): CCc1nc(C(=O)NC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: WDACYZSOYWEYKB-MQNHUJCZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.59, ALogP 4.3, HBA 5, HBD 2, PSA 79.26, QED 0.46
Compound (SMILES): CCc1nc(C(=O)N(C)C)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: FTTSDWXGOYSXED-NRWPOFLRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 541.62, ALogP 4.64, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: MRQQWLZUOSXYEW-LEWJYISDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.96, ALogP 5.34, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CCCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: REJYHJFIVUAENV-JTHBVZDNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 519.01, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(COC)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: JNCDOGYDRGKOCL-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 520.98, ALogP 5.18, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C(C)C)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: LXNCIVNETYQUND-FCHUYYIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 519.01, ALogP 6.16, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: RHRCOGXSJYWCBK-FCHUYYIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517, ALogP 5.91, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(CC3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: LPTIYNOSMVKYRM-LADGPHEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 531.02, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CCc1ncc2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: LSSTXGBPYGAOAB-MQNHUJCZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.54, ALogP 4.94, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: SVYIMXYKHRBHSG-KYYKPQATSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 assessed as inhibition of microtubule-induced ATPase activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.62, ALogP 5.1, HBA 3, HBD 3, PSA 65.48, QED 0.58
Compound (SMILES): CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1
InChIKey: LLXISKGBWFTGEI-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.49, ALogP 3.88, HBA 5, HBD 1, PSA 71.16, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: GVLVLKCIPHQAFA-MLKOBGDHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1228.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: GUHKLCZSDWBQAA-BLDAPKAQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1292.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: LEDWNHYVZKDSFC-BLDAPKAQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1276.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: NYXNXUIHCVDPPH-MFFBADCGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1206.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: FWHDSSJBOVUVRV-BLDAPKAQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1248.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: YZNKVBOJVHUHAI-BQBSFLCNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1280.47
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: ZUZQTKJXIWLYMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.45, ALogP 4.01, HBA 4, HBD 1, PSA 62.82, QED 0.71
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: AZQDMWIESRGIRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.91, ALogP 4.52, HBA 4, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccccc2)cc1
InChIKey: AMPDYFMIFKVPDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.46, ALogP 2.55, HBA 5, HBD 1, PSA 96.96, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccc(F)cc2)cc1
InChIKey: WLEMOPWVEYNARP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.45, ALogP 2.69, HBA 5, HBD 1, PSA 96.96, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccc(Cl)cc2)cc1
InChIKey: LJDAHEPYRINDLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.9, ALogP 3.2, HBA 5, HBD 1, PSA 96.96, QED 0.71
Compound (SMILES): CCSc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: HJXGHQHNLMGAEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.49, ALogP 4.26, HBA 4, HBD 1, PSA 62.82, QED 0.69
Compound (SMILES): CCSc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: ZQRNLKDRXSNLKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 376.48, ALogP 4.4, HBA 4, HBD 1, PSA 62.82, QED 0.67
Compound (SMILES): CCSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: PXJLUIRGUUDPMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.93, ALogP 4.91, HBA 4, HBD 1, PSA 62.82, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: PPIGJGJEMYVMQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.49, ALogP 2.94, HBA 5, HBD 1, PSA 96.96, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: SYAQGJMIDFJIMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.48, ALogP 3.08, HBA 5, HBD 1, PSA 96.96, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: MWMUWFYVVDLFNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.93, ALogP 3.59, HBA 5, HBD 1, PSA 96.96, QED 0.67
Compound (SMILES): CSc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: DGVMYPWWHNIECE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.46, ALogP 3.87, HBA 4, HBD 1, PSA 62.82, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIKey: PURFDWJJUPRHOS-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.55, ALogP 7.86, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CCCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIKey: PURFDWJJUPRHOS-HHHXNRCGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 521.55, ALogP 7.86, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCCNC2)cc(C(F)(F)F)c1
InChIKey: GDUGRYUTQQIHKS-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CCCCNC2)cc(C(F)(F)F)c1
InChIKey: GDUGRYUTQQIHKS-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CN1CCCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: FVMGZIMTEZPJGA-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CN1CCCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: FVMGZIMTEZPJGA-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCNCCC2)cc(C(F)(F)F)c1
InChIKey: JEXOUFPHBGFBFW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.45, ALogP 6.34, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCNCC2)cc(C(F)(F)F)c1
InChIKey: SWRYEUIYPAAURZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.45, ALogP 6.34, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: ATXQWPMHZYZGBC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 517.51, ALogP 7.21, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): O=C1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CCN1
InChIKey: HBDJTAXFKXXUNZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.38, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
InChIKey: LGPZTQXZPZVKSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Abl (unknown origin)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 327.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OCC)cc2s1
InChIKey: WIVSFJKYGWJWQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Abl (unknown origin)
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 341.44, ALogP 4.5, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1
InChIKey: LAAHHHDILCOULN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of wild type Abl in mouse BaF3 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.41, ALogP 3.09, HBA 5, HBD 3, PSA 83.48, QED 0.66
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1
InChIKey: AIZRLMRCMYABCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of wild type Abl in mouse BaF3 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.56, ALogP 3.34, HBA 6, HBD 2, PSA 69.73, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)OCC=C3
InChIKey: SGCHHBNZVHGDCN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)C=CCO3
InChIKey: MLKMZXXASLGEPG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3
InChIKey: JLXMVSQXHQXVQK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2cccc3c2OCC=C3)oc2ccccc12
InChIKey: WWAJBIDLBMAENY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2cccc3c2C=CCO3)oc2ccccc12
InChIKey: WATBXYALBUCQQO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc3c(c2)C=CCO3)oc2ccccc12
InChIKey: RZRWTCSUOKJHKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc12
InChIKey: CFTVFFADHJZANS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.54, ALogP 4.38, HBA 5, HBD 1, PSA 86.09, QED 0.66
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIKey: MUEGZKHXVDWCFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.5, ALogP 3.84, HBA 5, HBD 1, PSA 86.09, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)nc3)ccc12
InChIKey: MOHGDOLUGNOSHO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.45, ALogP 3.39, HBA 6, HBD 1, PSA 95.74, QED 0.76
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(Cl)s3)ccc12
InChIKey: DXAKWAFYSZBZEE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.84, ALogP 5.31, HBA 4, HBD 1, PSA 48.71, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2ccccc12
InChIKey: VSBHCSZZUBGNFZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 211.27, ALogP 2.93, HBA 3, HBD 1, PSA 48.71, QED 0.83
Compound (SMILES): Cn1cc(-c2ccc3c(N4CCC4)c(C#N)cnc3c2)cn1
InChIKey: RFRBHBIGFBVYHA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 289.34, ALogP 2.72, HBA 5, HBD 0, PSA 57.74, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N4CCC4)c(C#N)cnc3c2)cc1
InChIKey: LWWUWOBXMWNAFL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.44, ALogP 3.39, HBA 5, HBD 0, PSA 74.06, QED 0.71
Compound (SMILES): CN(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: BILKHMZRPSZWEH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.43, ALogP 3.24, HBA 5, HBD 0, PSA 74.06, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N4CCCCC4)c(C#N)cnc3c2)cc1
InChIKey: BKPYRCWWXYYEMO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.5, ALogP 4.17, HBA 5, HBD 0, PSA 74.06, QED 0.67
Compound (SMILES): CN1CCN(c2c(C#N)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)CC1
InChIKey: VYYBAUAIDUBNJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.51, ALogP 2.93, HBA 6, HBD 0, PSA 77.3, QED 0.67
Compound (SMILES): CN(c1ccccc1)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: KJMLDFCRNLCSHF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.5, ALogP 4.94, HBA 5, HBD 0, PSA 74.06, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(-n4ccnc4)c(C#N)cnc3c2)cc1
InChIKey: QPLVDTOZGCQPEP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.43, ALogP 3.36, HBA 6, HBD 0, PSA 88.64, QED 0.55
Compound (SMILES): CC(=O)N(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: MCJHCRWPYNCYNF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 379.44, ALogP 3.16, HBA 5, HBD 0, PSA 91.13, QED 0.7
Compound (SMILES): C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIKey: XKVQYUQVSWFLSA-CQSZACIVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 391.5, ALogP 4.39, HBA 5, HBD 1, PSA 82.85, QED 0.7
Compound (SMILES): C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(-n4ccoc4=O)cc3)ccc12)C1CC1
InChIKey: UYHWBUQAFDQZDY-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.45, ALogP 4.73, HBA 6, HBD 1, PSA 83.85, QED 0.53
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C
InChIKey: VVYDTGMJBQBMCW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.49, ALogP 4.33, HBA 5, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): CC(C)Nc1c(-c2nccs2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: XNJOGSFWNTUMCN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 423.56, ALogP 5.25, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC(C)Nc1c(C2=NCCN2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: AHCANRCOOSTQSQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 91856 nM (pChEMBL 4.039999961853027)
Descriptors: MW 408.53, ALogP 3.48, HBA 6, HBD 2, PSA 83.45, QED 0.68
Compound (SMILES): CC(C)Nc1c(-c2cnn(C)c2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: FIIGCFKJCFIXSP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.54, ALogP 4.53, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: PMODSKYQDPPRFZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.46, ALogP 4, HBA 5, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3cnn(C)c3)ccc12
InChIKey: XXPMZJXWFXBNBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.36, ALogP 3.33, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)cc1
InChIKey: PXLHUMFWNMMUNJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.47, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIKey: BAGFSYPSZHITKL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.54, ALogP 3.61, HBA 6, HBD 1, PSA 95.32, QED 0.66
Compound (SMILES): Cc1ncc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)s1
InChIKey: LIDRYPOUXPJLGX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.41, ALogP 4.36, HBA 5, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: JFYUPKXGFNQNTK-KPKJPENVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) by FRET method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.41, ALogP 2.6, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCC2)cc(C(F)(F)F)c1
InChIKey: FFHLOFOSIPUNDM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.41, ALogP 7.14, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1
InChIKey: QLXHEEVESGWCHN-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1
InChIKey: QLXHEEVESGWCHN-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CN1CCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: WOJBHNJZTIILBM-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5