lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-RGGMIXCSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 4-(2-((1E,3E)-5-((E)-1-(6-((3,5-Bis((2-(3-(1-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)-1H-imidazol-4-yl)propanamido)ethyl)carbamoyl)benzyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate Tris(hydrotrifluoroacetate) fluorescent tracer from human muscarinic M2 receptor expressed in CHO-K9 cells measured after 60 mins by Hoechst H33342 dye based confocal plate reader assay
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: RSZBCKJLQVSFKT-RHCAYAJFSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Inhibition of human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by fluorescence assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 571.64, ALogP -2.3, HBA 13, HBD 7, PSA 235.71, QED 0.12
Compound (SMILES): CN1CCN(NCCN2c3ccccc3Sc3ccccc32)CC1.Cl.Cl
InChIKey: YHQQOBHZZCDRGL-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.5, ALogP 3.04, HBA 5, HBD 1, PSA 21.75, QED 0.92
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CC(=O)NCC4=O)cc23)cc1.Cl.Cl
InChIKey: PDSQZVILCMRWAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human Dipeptidyl peptidase-8 expressed in 293-F cells using Gly-Pro-pNA.Tos as substrate after 90 mins by microplate reader analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 416.53, ALogP 3.33, HBA 4, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: CYVVCTRDWISRAC-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
InChIKey: UAVGQDSBRIPETE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CC(=O)NCC4=O)cc23)cc1.Cl.Cl
InChIKey: PDSQZVILCMRWAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of FLAG-tagged human Dipeptidyl peptidase-9 expressed in 293-F cells using Gly-Pro-pNA.Tos as substrate after 90 mins by microplate reader analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 416.53, ALogP 3.33, HBA 4, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to rat CB2 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: CYVVCTRDWISRAC-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C receptor expressed in Flp-IN HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of accumulation of forskolin-stimulated cAMP level incubated for 35 mins by chemiluminescence based assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC as substrate
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in PathHunter CHO-K1 CNR2 beta-arrestin cells assessed as beta-arrestin recruitment incubated for 3 hrs by plate reader analysis
Measurement: EC50 = 48.82 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5-HT1F receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4ccco4)ccc32)CC1.Cl.Cl
InChIKey: YHYVABDRQFHDPA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): CN1CC=C(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: SWEQJWJHTNSSDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BQ as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 4.39, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 using CEC as substrate
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using AMMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(C3CN4CCC3CC4)c[nH]c2c1)c1cccs1
InChIKey: JCYICIRSTHXKMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BQ as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.48
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human 5-HT1a receptor expressed in CHO cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human H4 receptor after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]alpha-methylhistamine from human H3 receptor expressed in HEK Flp-In cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Tiotidine from human H2 receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human nociceptin opioid receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human H1 receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human 5-HT1A receptor expressed in CHO cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIKey: MRHNQQSAQWOBRD-HKOLRJABSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
InChIKey: WFRDHMRQQHNJFI-MADCSZMMSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.25, ALogP 2.5, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
InChIKey: WFRDHMRQQHNJFI-KRTXAFLBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.25, ALogP 2.5, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1
InChIKey: GBZMTTRIANSFSP-OQPBUACISA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.28, ALogP 2.89, HBA 5, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1
InChIKey: GBZMTTRIANSFSP-SDBXPKJASA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 428.28, ALogP 2.89, HBA 5, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIKey: LHVKVMMIMWOYFR-HNNXBMFYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.28, ALogP 3.31, HBA 4, HBD 1, PSA 63.24, QED 0.77
Compound (SMILES): CC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIKey: MRHNQQSAQWOBRD-HKOLRJABSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC(=O)Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cl.Cl
InChIKey: YYUOZBPQFYLAOH-LINSIKMZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 599.02, ALogP 0.6, HBA 8, HBD 6, PSA 233.5, QED 0.18
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O)C(=O)O.Cl
InChIKey: DWGJNKDQYAMEOD-YRXFTSSVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 703.21, ALogP 3.81, HBA 8, HBD 6, PSA 216.43, QED 0.1
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(NCCCC[C@H](C(=O)O)N(Cc2ccccc2)C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)cc1Cl.Cl
InChIKey: YJMQXMABEIUURC-LQCAPSNESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 759.32, ALogP 4.77, HBA 10, HBD 4, PSA 194.43, QED 0.09
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(C(=O)O)cc1S(N)(=O)=O)C(=O)O.Cl
InChIKey: OUOVFYYRLOLDCD-YRXFTSSVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 703.21, ALogP 3.81, HBA 8, HBD 6, PSA 216.43, QED 0.1
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC(N(C)CCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O.Cl.Cl
InChIKey: BBUYDXYWBVFPBE-KKRZUKNXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 701.22, ALogP 0.46, HBA 10, HBD 6, PSA 228.54, QED 0.17
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: JDNAHECUEBRJKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.78, ALogP 8.47, HBA 5, HBD 3, PSA 70.07, QED 0.12
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@@H]1CCCN1Cc1ccc(Cl)cc1
InChIKey: XAFZUHZKNKPLQG-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): OCCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1
InChIKey: HXHQENYKJFZYKN-CYBMUJFWSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68849
Assay: Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 372.28, ALogP 2.7, HBA 5, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): COc1ccc2cc(-c3nc(-c4ccc([S@+](C)[O-])cc4C)[nH]c3-c3ccncc3)ccc2c1
InChIKey: SAVGVJZNZBOAKW-XIFFEERXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 453.57, ALogP 6.01, HBA 4, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: AIESXMXVDNOKQF-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 3.09, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: HZRCZFGJFFPTAI-HXUWFJFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): Cc1ccc(C(C)C)c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: DJOJQYWRKJVVLJ-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.62, ALogP 7.46, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: YPPFHWFXNYPRSR-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 414.47, ALogP 3.66, HBA 4, HBD 2, PSA 83.03, QED 0.68
Compound (SMILES): CC[C@@H](C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: PHSZEFBOTLZUMM-QGZVFWFLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.57, ALogP 5.31, HBA 4, HBD 2, PSA 63.49, QED 0.35
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S@+](C)[O-])c(F)c2)CC1
InChIKey: NLNQDGOWAKZUFC-YTTGMZPUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.55, ALogP 3.44, HBA 7, HBD 0, PSA 90.85, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-DTEJIXJUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus strip assay
Measurement: EC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(C2CC2)cc1.Cl
InChIKey: HWIAZSZOEMGGKM-GQKPGDGXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.61, ALogP 3.17, HBA 4, HBD 2, PSA 89.95, QED 0.65
Compound (SMILES): Cl.Cl.O.c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: UNTLTFBCAWUKJM-VHKRTVIZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.51, ALogP 4.73, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): Cl.Cl.O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3csc4ccccc34)CN2)cc1
InChIKey: BFAPNNILUADHND-XQNHCFQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.6, ALogP 5.94, HBA 3, HBD 2, PSA 24.06, QED 0.41
Compound (SMILES): Cl.Cl.O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3cccs3)CN2)cc1
InChIKey: KPRNUHADVBPVIO-NNRDYIRQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.54, ALogP 4.79, HBA 3, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(F)cc2)C1.Cl
InChIKey: GRXTUJMMYJIGHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 372.46, ALogP 3.44, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc([S@@+](C)[O-])c(F)c2)CC1
InChIKey: NLNQDGOWAKZUFC-JGCGQSQUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-expressing 6CRE-luciferase gene after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.55, ALogP 3.44, HBA 7, HBD 0, PSA 90.85, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-YFCKSMKJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus strip assay
Measurement: EC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O
InChIKey: FFHPXOJTVQDVMO-XVMARJQXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 235.25, ALogP 0.08, HBA 7, HBD 2, PSA 99.08, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](C=O)CO
InChIKey: URUVBPQPZZDAFS-NKWVEPMBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Compound was tested for competitive inhibition against S-adenosyl homocysteine (SAH) hydrolase. 
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 267.25, ALogP -1.52, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): Cl.Cl.NC(N)=NCCC[C@H](N)B(O)O
InChIKey: KRXGQPIBTSYDLJ-FHNDMYTFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Compound was tested for inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.01
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1cccc(C(F)(F)F)c1)B(O)O
InChIKey: CIGUZBDJDRSRLE-QJHJCNPRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 443.28
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)[C@@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: BYKRUBJDHYZFGK-CGADAFTBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 718.67
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CNC[C@H]4c4cccc(C(F)(F)F)c4)O[C@@]3(C)[C@H]1C2.Cl.Cl
InChIKey: POUFIHAMCPXMQW-SQPUSVMLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 618.55
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)[C@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: BYKRUBJDHYZFGK-GICGJBIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 718.67
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O
InChIKey: MFQIIYRWSCGOIG-QJHJCNPRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.28
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H]4CNC[C@@H]4c4cccc(C(F)(F)F)c4)O[C@@]3(C)[C@H]1C2.Cl.Cl
InChIKey: POUFIHAMCPXMQW-JMAMHEAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 618.55
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4ccccc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: JDIVGKJWNFEOPE-KCUCIYTPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 571.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5cccc(F)c5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: QUVRUEDBOOFCDP-KCUCIYTPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 589.56
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5ccccc5Br)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: KQHROHCPUHBUAP-KCUCIYTPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 650.47
Compound (SMILES): CSc1ccccc1Cc1cccc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1.Cl
InChIKey: WJPBYZICOZCMHK-QXMNNVQSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 617.67
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4ccc(Cc5ccccc5)cc4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: FGMPBYNGSXOFFE-JOXBMCIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 571.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Sc5ccccc5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: SEFIKCBUMAABPT-GUVYTMEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 589.61
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5ccc6c(c5)OCO6)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: OSPMSDAZZCRZDM-RVZXZMAMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 615.58
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5ccc(C(F)(F)F)cc5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: RUWVKEFUYMELRV-JOXBMCIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 639.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)c4cccc(Cc5ccccc5)c4)O[C@@]3(C)[C@H]1C2.Cl
InChIKey: NINGSTCOHHLTCU-JOXBMCIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 571.57