lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ODILEFUCNAPKNZ-ZCKFPKQYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTP IF2 using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 586.86, ALogP 9.5, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JJBKRWWJHLKUEK-DFHVBEEKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTP IF2 using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 484.77, ALogP 8.28, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-QIIDTADFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-MGRQHWMJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-PKPIPKONSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-ULUSZKPHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)O[C@H]1C
InChIKey: AFDWFAFWWAVMNU-LSBSRIOGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 266.27, ALogP -0.97, HBA 6, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using rosiglitazone as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1ccc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)cc2O)cc1
InChIKey: CRYPWBMJULHVDU-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: UWQJQPAXOZOEIZ-FYJGNVAPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.4, ALogP 3.15, HBA 4, HBD 1, PSA 85.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2csc3ccccc23)cc1
InChIKey: HXSMPZQAXPBWEL-RQZCQDPDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.41, ALogP 3.3, HBA 4, HBD 1, PSA 72.52, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)c(F)c1
InChIKey: UWUQPEHKDIEMGT-CXUHLZMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccco2)c(F)c1
InChIKey: WLTROUQYCSKELQ-VGOFMYFVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 268.27, ALogP 1.82, HBA 4, HBD 1, PSA 85.66, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: HYXTYLFQZVBGCI-LPYMAVHISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.41, ALogP 3.89, HBA 3, HBD 1, PSA 72.52, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OSECIGUYSNPJEB-XQNSMLJCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.47, ALogP 3.66, HBA 3, HBD 1, PSA 72.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(Br)c2O)cc1
InChIKey: UNPDKBBKKGCSQS-VCHYOVAHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OOTYLDJVEFMLQR-WOJGMQOQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 2, PSA 101.98, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(Br)cc2O)cc1
InChIKey: JXQVNVYHWXDXMZ-VCHYOVAHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIKey: UVZFOBCEUIAHRI-WOJGMQOQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 363.4, ALogP 1.91, HBA 6, HBD 1, PSA 124.89, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: DRFFMGXBCQAGLL-PXLXIMEGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 365.46, ALogP 3.06, HBA 4, HBD 1, PSA 85.41, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CDUTULXXNBYYJP-LDADJPATSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.47, ALogP 2.72, HBA 4, HBD 1, PSA 72.52, QED 0.65
Compound (SMILES): N#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQBXDDIKYFZVQH-XDHOZWIPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 313.38, ALogP 1.87, HBA 4, HBD 1, PSA 96.31, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: ZLSVNLSWJCOVNE-KEBDBYFISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.31, ALogP 3.24, HBA 3, HBD 2, PSA 88.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c(F)c(F)cc(F)c2F)cc1
InChIKey: KAZYEEVJLLUSRB-ODCIPOBUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.33, ALogP 2.55, HBA 3, HBD 1, PSA 72.52, QED 0.51
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: HZIGMEIOTOUNJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460, ALogP 5.69, HBA 6, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: OSTBNMJDSAVEFJ-JFJWUYLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 696.22, ALogP 3.28, HBA 13, HBD 5, PSA 176.21, QED 0.16
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-YRZWDFBDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-QYRBDRAASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-ROLXFIACSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-CNZKWPKMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): C[C@@H]1OC(NS(=O)(=O)NO)C=C[C@H]1O
InChIKey: CUGGUHCRMNAZLX-YRZWDFBDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 224.24, ALogP -1.54, HBA 5, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UZISGDYRMAXEPZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 668.62, ALogP 7.03, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): O=c1cc(O)cc(Cc2ccccc2)n1O
InChIKey: FFONDJMUEULHQI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP 1.38, HBA 4, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): COc1cccc(Cc2cc(C)cc(=O)n2O)c1
InChIKey: DGGCEGKRLWMHDB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1
InChIKey: BJEQVSSLHUOXSE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)cc1
InChIKey: LKSUGUXILJWMHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc(-c3ccc(O)cc3)cc2)n(O)c(=O)c1
InChIKey: GCHAFEZMYHIDIH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 3.36, HBA 4, HBD 2, PSA 62.46, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)c1
InChIKey: HDSJLXOOGNLQBT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of purified C-Raf (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Non-competitive inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using (Ac)RHKK(Ac)-AMC substrate and varying NAD+ levels by fluorescence assay based Morrison's equation based enzyme kinetic analysis
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to serotonin 5-HT2C receptor (unknown origin)
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)[C@]1(CCCO1)c1ccccc1-2
InChIKey: AWJQWLYQYNSCDJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in CHO cells assessed as cAMP production by EIA system
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)[C@@]1(CCCO1)c1ccccc1-2
InChIKey: AWJQWLYQYNSCDJ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in CHO cells assessed as cAMP production by EIA system
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): Fc1ccc2cnn(N=C3NCCN3)c2c1
InChIKey: IYLGKCYRBQLWIN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human alpha2C adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Fc1cccc2cnn(N=C3NCCN3)c12
InChIKey: NGEQXHFDGLOZSS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human alpha2C adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)[O-]
InChIKey: BXVKBNPNUFOKOS-UHFFFAOYSA-N
Target: Salicylate synthetase, Irp9 (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: Q9X9I8
Assay: Competitive inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.2, ALogP 1.82, HBA 10, HBD 0, PSA 152.02, QED 0.36
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIKey: LBOYVYBBAFDIGX-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.67, ALogP 5.4, HBA 4, HBD 4, PSA 81.84, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SPJCDWMOZIAYNB-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 583.78, ALogP 6.82, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KADKUQSSIRPDHT-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 483.66, ALogP 5.25, HBA 4, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: GOEYECACIBFJGZ-NPAGUKBMSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1971.24
Compound (SMILES): COc1ccccc1C(=O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: XBBNZGWNCBWFDK-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.56, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: AUSCDMYCFSINPV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with BCL2L1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity at human CXCR1 expressed in HEK293 cells assessed as inhibition of CXCL8-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 382.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: WLGAALHFJPFRFP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.41, ALogP -0.25, HBA 5, HBD 6, PSA 149.56, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KJHUVPWNXPXUMQ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 299.37, ALogP 0.23, HBA 5, HBD 4, PSA 113.68, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL1 (unknown origin)
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2cccs2)C(=N)N)[C@H]1NC(C)=O
InChIKey: HHNXLHVCUBWCJT-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.55, ALogP 2.31, HBA 5, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: JMLAIPASNFVHQB-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.52, ALogP 2.24, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(C(C)C)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: MBTZSHZRKWQPLT-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 458.6, ALogP 3.37, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2OC)C(=N)N)[C@H]1NC(C)=O
InChIKey: RKUIKBULKBAEKC-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.55, ALogP 2.25, HBA 5, HBD 4, PSA 137.97, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(-c3ccccc3)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: DVLZWLMDRYHSJY-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.62, ALogP 3.91, HBA 4, HBD 4, PSA 128.74, QED 0.29
Compound (SMILES): CCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: FOBYPVUTMKWMOS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.48, ALogP 1.45, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: MYLCSLDTDYWTAM-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.51, ALogP 1.7, HBA 4, HBD 4, PSA 128.74, QED 0.35
Compound (SMILES): CCCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DCOVCPHGKHWFHJ-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.53, ALogP 2.23, HBA 4, HBD 4, PSA 128.74, QED 0.24
Compound (SMILES): CCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: AIKMGHKNMALYIK-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 382.51, ALogP 1.84, HBA 4, HBD 4, PSA 128.74, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: FGNFWEVSPBDMTE-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.53, ALogP 2.09, HBA 4, HBD 4, PSA 128.74, QED 0.33
Compound (SMILES): CCC(CC)CN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: YZOJCRLYJDNFSE-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.56, ALogP 2.48, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCCc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: OTCRDVYALLIGLU-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.58, ALogP 2.68, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: UVEYGLMSNYNFPA-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.52, ALogP 2.87, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CCCCN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DWAAMBNIPRFPIV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.46, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCC(C)C)[C@H]1NC(C)=O
InChIKey: ALAHZPBFSZUJCD-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.46, ALogP 2.09, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccs2)[C@H]1NC(C)=O
InChIKey: BPGZCCJLABIAJA-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 380.51, ALogP 2.7, HBA 5, HBD 3, PSA 87.66, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2)[C@H]1NC(C)=O
InChIKey: QRMRMLPSHCIGNI-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.48, ALogP 2.64, HBA 4, HBD 3, PSA 87.66, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OC)[C@H]1NC(C)=O
InChIKey: QOLCCLLGNLIAMB-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2O)[C@H]1NC(C)=O
InChIKey: FDCLDMFEMJHDFZ-DFQSSKMNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.48, ALogP 2.34, HBA 5, HBD 4, PSA 107.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Cl)[C@H]1NC(C)=O
InChIKey: AOAWHQUBHDEJHU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 408.93, ALogP 3.29, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Br)[C@H]1NC(C)=O
InChIKey: DVNHMULOEBCOQF-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 453.38, ALogP 3.4, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2F)[C@H]1NC(C)=O
InChIKey: GQXORHHJNMOULU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.47, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccccc2)[C@H]1NC(C)=O
InChIKey: OZNFTOQCIJNMRA-MRUDLTSASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 400.52, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: XSHYAKVACIHYRB-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.54, ALogP 3.07, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCN)[C@H]1NC(C)=O
InChIKey: RQNKQPQSJRCKJX-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 341.45, ALogP 0.79, HBA 5, HBD 4, PSA 113.68, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccco2)[C@H]1NC(C)=O
InChIKey: AQEDHLQMBLGFJJ-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.57, ALogP 3.81, HBA 6, HBD 3, PSA 110.03, QED 0.43
Compound (SMILES): C=CCOc1ccccc1CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: SQZRQUZEBBCTFU-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LLHTUGRWLRRIHA-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2-c2ccccc2)[C@H]1NC(C)=O
InChIKey: PPTKCIFSRDCDKI-DCMFLLSESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.68, ALogP 5.97, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 22.63 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: BZYSILFNUIGABU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293E cell microsomes using PGH2 substrate by LC/MS analysis1
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 495.45, ALogP 5.26, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in CHO cell membranes assessed as inhibition of AVP-induced IP1 accumulation by measuring IP1 level measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in CHO cell membranes assessed as inhibition of AVP-induced IP1 accumulation by measuring IP1 level measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77