lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Binding constant for ERK8 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 32.91 nM (pChEMBL 7.480000019073486)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to wild type human COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding constant for FER kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7A receptor expressed in HEK cell membranes incubated for 20 mins by cAMP functional assay
Measurement: EC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): COC(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: KAPTYRXQYOPXSI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.32, ALogP 2.34, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): COC1CCCc2nc3ccccc3c(N)c21
InChIKey: NPNGECAXOIIVOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 228.29, ALogP 2.84, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CCC(CO)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OVHUOJOQMWBUTG-AXDSSHIGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 225.29, ALogP -0.14, HBA 4, HBD 2, PSA 76.36, QED 0.68
Compound (SMILES): CCC(CC)NCC(=O)N1CCC[C@H]1C#N
InChIKey: JDGWUMGBSVHJDY-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.32, ALogP 1.28, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccccn1
InChIKey: STWTYQOXUTUWAW-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 273.34, ALogP 0.6, HBA 5, HBD 2, PSA 81.05, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(Cl)cn1
InChIKey: RPJVKSSMOOHWAB-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.79, ALogP 1.25, HBA 5, HBD 2, PSA 81.05, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ncccn1
InChIKey: LJBQUJMXBVBYIE-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 274.33, ALogP -0.01, HBA 6, HBD 2, PSA 93.94, QED 0.71
Compound (SMILES): CC(N)Cc1cc[nH]c1
InChIKey: XMTHAWZPEGHZPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 124.19, ALogP 0.9, HBA 1, HBD 2, PSA 41.81, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: DJAYGOBKVFNIEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 687.12, ALogP 7.02, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCOC1CCCc2nc3ccccc3c(N)c21
InChIKey: PMPJVTRKHAORNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 256.35, ALogP 3.62, HBA 3, HBD 1, PSA 48.14, QED 0.91
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2N
InChIKey: BLRDSHCRFJBEAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 213.28, ALogP 2.15, HBA 3, HBD 2, PSA 64.93, QED 0.7
Compound (SMILES): CN1CCN(C2CCCc3nc4ccccc4c(N)c32)CC1
InChIKey: PIZFVXBKRSWNLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.42, ALogP 2.44, HBA 4, HBD 1, PSA 45.39, QED 0.88
Compound (SMILES): O=C(CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO
InChIKey: OZZGKFBIZHYKBY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.36, ALogP 2.45, HBA 5, HBD 4, PSA 106.86, QED 0.32
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCCCCO
InChIKey: HZRJORAFXFVLDO-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 239.32, ALogP 0.25, HBA 4, HBD 2, PSA 76.36, QED 0.62
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(Cl)ccc32)c1
InChIKey: PPOOJIQTAPLDLF-RSXGOPAZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 496.95, ALogP 3.7, HBA 6, HBD 2, PSA 97.33, QED 0.51
Compound (SMILES): CCCCCn1ccc(CC(C)N)c1
InChIKey: JCHKRWQBWWKURV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 194.32, ALogP 2.57, HBA 2, HBD 1, PSA 30.95, QED 0.69
Compound (SMILES): CC(N)Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: GDRWQEOJSGTFNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 264.37, ALogP 3.58, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCC3CCNCC3)ccc2[nH]1
InChIKey: CFKZYRJYUHWTIW-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.58, ALogP 1.71, HBA 6, HBD 5, PSA 149.62, QED 0.28
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: BGGAKBUOKVKQCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.1, ALogP 7.65, HBA 5, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: ZSZOGGQZHMIOHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.07, ALogP 7.72, HBA 5, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): COC(=O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: IXFBQNFWAZFOQO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 2.73, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIKey: GDAGOGOXJLUVGB-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.34
Compound (SMILES): COC(=O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: KVCYSERQMIVJNE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.29, ALogP 1.95, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: RDWSVVWNIJZOMI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.38, ALogP 2.94, HBA 5, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCCC1
InChIKey: DMPIHMDCKUNNAH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 235.33, ALogP 1.42, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2C1CNC(CO)O1
InChIKey: MBVIOAMRQRQQCJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: The compound was tested for binding affinity towards adenosine deaminase
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 236.24, ALogP -1.15, HBA 8, HBD 3, PSA 111.11, QED 0.6
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1c(CCC(O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
InChIKey: LHQZYXZCDMXJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 524.71, ALogP 6.59, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: FINMPMBYTTVLPJ-QPPBQGQZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 432.48, ALogP 2.44, HBA 6, HBD 2, PSA 104.65, QED 0.64
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccccn2)S1
InChIKey: DJOHEBROURTEMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 563.72, ALogP 7.42, HBA 6, HBD 1, PSA 77.24, QED 0.2
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CC2CCCCC2)S1
InChIKey: RDSIBGPOQGMQJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 568.78, ALogP 8.55, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CCCc2ccccc2)S1
InChIKey: KYKOSZKYSJMRQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 590.79, ALogP 8.61, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): C[C@H]1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)[S+]1[O-]
InChIKey: AADUXTNZXBDKCQ-QZGYYEBRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 613.18, ALogP 7.69, HBA 5, HBD 1, PSA 87.41, QED 0.17
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(C(Cc3ccccc3)C(=O)NO)c(O)c21
InChIKey: MNJDGHLVULNYSC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.41, ALogP 3.06, HBA 5, HBD 4, PSA 106.86, QED 0.32
Compound (SMILES): CC(C)C(C(=O)NO)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: BOQGERWXXRKMKH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.36, ALogP 2.48, HBA 5, HBD 4, PSA 106.86, QED 0.43
Compound (SMILES): CC(C(=O)NO)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: DVEOBSPPWFQBIB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.31, ALogP 1.84, HBA 5, HBD 4, PSA 106.86, QED 0.43
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccc(Cl)cc32)c1
InChIKey: VGSKFGCGPLNHJZ-RSXGOPAZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.95, ALogP 3.7, HBA 6, HBD 2, PSA 97.33, QED 0.51
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)ccc3F)c3ccccc32)n1
InChIKey: ADOZPFPWNPYHGT-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)cc3F)c3ccccc32)n1
InChIKey: YCVDVWIZRUNCFR-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): CCCCCCCCn1cc(CC(C)N)c2ccccc21
InChIKey: NZQKEIAOAZQJFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 286.46, ALogP 4.89, HBA 2, HBD 1, PSA 30.95, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(-c3cc(/C=C4/CN5CCC4CC5)on3)cc2OCc2ccc(OC)cc2)cc1
InChIKey: OXLWKCOVWCVMRM-PKAZHMFMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.64, ALogP 6.63, HBA 7, HBD 0, PSA 66.19, QED 0.22
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)n1
InChIKey: TWGYPFLCDZVWJV-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 543.02, ALogP 4.66, HBA 6, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)cc3)c3ccccc32)n1
InChIKey: BKUCZUUARYQRPP-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 526.57, ALogP 4.14, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)c(F)cc3F)c3ccccc32)n1
InChIKey: GEAANMFRDZRIIE-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)ccc(F)c3F)c3ccccc32)n1
InChIKey: NKONTEUZTOHVNH-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)c1
InChIKey: LZMBWESXCWUQBJ-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.61, ALogP 4.31, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(Br)c3)c3ccccc32)n1
InChIKey: MNJJBWIQROUNDM-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 587.47, ALogP 4.77, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): CCCCNC1CCCc2nc3ccccc3c(N)c21
InChIKey: PVMMEBDBLHIZNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 269.39, ALogP 3.58, HBA 3, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)c(OC)cc32)c1
InChIKey: SIDYXJUOCRCIEO-IAPPQJPRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 522.55, ALogP 3.06, HBA 8, HBD 2, PSA 115.79, QED 0.44
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(CN(O)C(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: HNRHGOBQMVLKKU-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for Protein kinase C alpha C1a or C1b domain
Measurement: Ki = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.56, ALogP 3.95, HBA 5, HBD 2, PSA 87.07, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)c1c(CC[C@@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
InChIKey: LHQZYXZCDMXJLV-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.71, ALogP 6.59, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)c1c(CC[C@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
InChIKey: LHQZYXZCDMXJLV-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 524.71, ALogP 6.59, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): C[S+]([O-])c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: ZZEZIZXQPFAXHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.45, ALogP 3.71, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(F)c3)c3ccccc32)n1
InChIKey: SEXZWLMIBXVFQM-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 526.57, ALogP 4.14, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3OC(F)(F)F)c3ccccc32)n1
InChIKey: KKGSEDUFHOPCFO-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 592.57, ALogP 4.9, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc32)n1
InChIKey: QSPLUDJQEFUAHB-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 576.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1
InChIKey: CNGULIMOMYJRBP-HSTJUUNISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.02, ALogP 1.91, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(F)c3F)c3ccccc32)n1
InChIKey: RQKVNFYBHIQIDV-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccc(F)c(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FGGUYHAUIAJAKH-PPTMTGTBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 570.62, ALogP 4.46, HBA 7, HBD 2, PSA 113.88, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cc(C)cc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: YQOHFDDJNGNMBZ-NDKRRWIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 566.66, ALogP 4.63, HBA 7, HBD 2, PSA 113.88, QED 0.32
Compound (SMILES): Nc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: USTDQHUKYVFTSB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.44, ALogP 5.24, HBA 5, HBD 2, PSA 80.48, QED 0.41
Compound (SMILES): CCCCCNCC(=O)N1CCC[C@H]1C#N
InChIKey: SUOOBWPJJSTVIX-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 223.32, ALogP 1.28, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): CCCCNCC(=O)N1CCC[C@H]1C#N
InChIKey: BBMWHJNTMRLGAZ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 209.29, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): CC1Cc2c(OCCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: URJZOGCWXGXYNF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 649.26, ALogP 8.39, HBA 7, HBD 1, PSA 81.51, QED 0.15
Compound (SMILES): CC1Cc2c(CCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: HBQPFEZZFCYPNX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 633.27, ALogP 8.55, HBA 6, HBD 1, PSA 72.28, QED 0.16
Compound (SMILES): CCCNCC(=O)N1CCC[C@H]1C#N
InChIKey: KBXXIYHLBDJZSW-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 195.27, ALogP 0.5, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(OC(F)(F)F)c3)c3ccccc32)n1
InChIKey: MZAAFBAXCKYSNN-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.57, ALogP 4.9, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)n1
InChIKey: SQHUBOCKWBVIDO-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 576.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): COc1ccc(CNC2CCCc3nc4ccccc4c(N)c32)cc1OC
InChIKey: DVQIKJRHVGMJOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.46, ALogP 4, HBA 5, HBD 2, PSA 69.4, QED 0.72
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2NCc1ccccc1
InChIKey: XDBVTWLIACMBHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.41, ALogP 3.98, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIKey: UORFYXWHQZJVIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 551.11, ALogP 7.02, HBA 6, HBD 1, PSA 73.58, QED 0.24
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(C(Cc3ccccc3)C(=O)O)c(O)c21
InChIKey: RJUPJWSHXZCUGL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.39, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.51
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC3CCCCC3)c3ccccc32)n1
InChIKey: YTNUBEUYCFIHBS-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.63, ALogP 4.39, HBA 6, HBD 2, PSA 104.65, QED 0.48
Compound (SMILES): COc1ccc(C2CCCc3nc4ccccc4c(N)c32)c(OC)c1
InChIKey: RZDBSHNOZSDGTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.42, ALogP 4.3, HBA 4, HBD 1, PSA 57.37, QED 0.78
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1
InChIKey: SDVDEFWBLCBKCC-SQJMNOBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 533.07, ALogP 2.69, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): COc1ccc(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)cc1
InChIKey: KKUYLAMKFDIGAU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 563.63, ALogP 4.12, HBA 8, HBD 1, PSA 123.6, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: UVSAHJWEJXWVGO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.45, ALogP 5.66, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: CKLVALHGAAVVOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.82, ALogP 6.08, HBA 3, HBD 2, PSA 47.61, QED 0.47
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: PRRCDDZRYYHRPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 504.82, ALogP 7.28, HBA 2, HBD 2, PSA 44.37, QED 0.39
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: JANYGCOCRVNFIB-LLQUAZHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.43, ALogP 2.31, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(CC(C)N)cn2Cc1ccccc1
InChIKey: JUGLMKLPIZOAOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.59, HBA 3, HBD 1, PSA 40.18, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: IKGYVUZSXPRLMO-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.36, ALogP 3.51, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2NCCc1ccccc1
InChIKey: FMHNZRPHKKNLBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.44, ALogP 4.03, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(S(C)(=O)=O)cc2)S1
InChIKey: FCNMXSHYAFVTJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 640.83, ALogP 7.42, HBA 7, HBD 1, PSA 98.49, QED 0.17
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCC3CCCCC3)c3ccccc32)n1
InChIKey: ZMUVTNWMWOXWGB-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 528.65, ALogP 4.78, HBA 6, HBD 2, PSA 104.65, QED 0.43
Compound (SMILES): CCCCc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIKey: DNMJJTUXOLEAAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 577.19, ALogP 8.35, HBA 5, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: FLKKBYLIHQYNBY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.29, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): O=C(O)CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: QIARFUBFRSDVIV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.35, ALogP 3.03, HBA 4, HBD 3, PSA 94.83, QED 0.63
Compound (SMILES): CC1C(NCC(=O)N2CCC[C@H]2C#N)CC2CC1C2(C)C
InChIKey: DYQDUMKAMJDMBN-NWVVDGJNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.42, ALogP 2.16, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CC2CCC1C2
InChIKey: SEENGFNRFCKZST-ARAJFMJPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 247.34, ALogP 1.28, HBA 3, HBD 1, PSA 56.13, QED 0.82
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(Cl)c3)c3ccccc32)n1
InChIKey: GGEVZGHUELFPFK-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 543.02, ALogP 4.66, HBA 6, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3C(=O)c2ccccc2)S1
InChIKey: ZAMORKXKBIBLJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 576.72, ALogP 7.66, HBA 6, HBD 1, PSA 81.42, QED 0.2