lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: HBJCZLYQYZGGRO-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 380.78, ALogP 3.02, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1
InChIKey: CQTYPCIWXALTQA-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 394.81, ALogP 3.33, HBA 5, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: XHHSQAOCTYSLLM-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1
InChIKey: PQQJUWOCHPXYOJ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.42, ALogP 2.42, HBA 8, HBD 3, PSA 115.16, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1
InChIKey: TVOIDAAFBJKFDX-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.43, ALogP 3.02, HBA 7, HBD 3, PSA 102.27, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: VROISVCBZLCKGS-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 3, PSA 110.75, QED 0.57
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1
InChIKey: UZRNIRHADJQRMD-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.43, ALogP 2.33, HBA 8, HBD 3, PSA 115.16, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1
InChIKey: GDRSWWRIQYSYTL-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.44, ALogP 2.94, HBA 7, HBD 3, PSA 102.27, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: ZCYFWERHBUTRFE-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 421.48, ALogP 3.3, HBA 8, HBD 3, PSA 110.75, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: JNVJEPGPCYEEHD-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.4, ALogP 2.58, HBA 8, HBD 3, PSA 115.16, QED 0.53
Compound (SMILES): COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 804.91, ALogP 5.57, HBA 10, HBD 2, PSA 160.13, QED 0.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-DYXWJJEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H]1CCC[C@@H]2N1CCCC1
InChIKey: PAVYSOUZQLFNIW-ZVDOUQERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-ZJOUEHCJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SFHLNBCPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12
InChIKey: KFUPFXKVTHKTDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.38, ALogP 4.72, HBA 4, HBD 2, PSA 95.32, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)cc3)c12
InChIKey: KEQJVXCNVVFRCN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: QBKQOZLUYDVLES-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)c12
InChIKey: ZAXFYYCHCGZIPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: XYLIZJMVSVAJKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 346.34, ALogP 3.64, HBA 4, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIKey: AOHAYPVSFSBLRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)cc1
InChIKey: PDYCRXHYUADPPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1
InChIKey: QDDMZQCENBRXHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(F)c1
InChIKey: QQMLABYRAYYJBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(F)c1
InChIKey: MNJUVXPWCIDYRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1
InChIKey: YLCVEKOPISEJPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(F)c1
InChIKey: ACBDSZDCBYPWDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
InChIKey: ZLEPKOXIBITAFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
InChIKey: VXOPQVWLUHAERE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.4, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
InChIKey: HSWJYPLUOQXFKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: PSIQSWXUYHNQBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C(F)(F)F)c1
InChIKey: KWWIRYRJWPPZAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.34, ALogP 4.66, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(C(F)(F)F)c1
InChIKey: CVOJZCARFHUPQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.37, ALogP 4.97, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(C(F)(F)F)c1
InChIKey: UPVLWBQZHWZOGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 448.78, ALogP 5.31, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(C(F)(F)F)c1
InChIKey: PILNLJIAIVQBCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.33, ALogP 4.8, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
InChIKey: ODJSYSJYVGPFGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.37, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
InChIKey: XQBJOQYHGLHGRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.4, ALogP 3.96, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
InChIKey: HTTIWQRQTJDTMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.81, ALogP 4.3, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: CCXWRFYLVHVVKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.36, ALogP 3.79, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)nc1
InChIKey: CHUOFZCJVIALHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.33, ALogP 3.04, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)nc1
InChIKey: GLKLCGNIPXPPEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 361.36, ALogP 3.34, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIKey: QFTWJIXNCYSAOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)nc1
InChIKey: KLOKNVATJCZZAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.32, ALogP 3.18, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1
InChIKey: SDLBBDLMTIDCII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.32, ALogP 2.43, HBA 6, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(C)c3C2=O)nc1
InChIKey: KENJGVRNUUTITJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.35, ALogP 2.74, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIKey: CUJXXKFLURFGGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.76, ALogP 3.08, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(F)c3C2=O)nc1
InChIKey: OWRVGJUBYVVVPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 366.31, ALogP 2.57, HBA 6, HBD 1, PSA 105.4, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12
InChIKey: TYRNWWPPNWABJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.4, ALogP 4.79, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c2ccccc12
InChIKey: WEXKYZXMDCSALY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.43, ALogP 5.1, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c2ccccc12
InChIKey: HUMXLHHYMMLIPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.85, ALogP 5.45, HBA 4, HBD 1, PSA 79.62, QED 0.44
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c2ccccc12
InChIKey: OIRYAYABMIPBSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.39, ALogP 4.93, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1F
InChIKey: KRAVUTURLMCULG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: XKLJNZAOGDOIAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1occc1C
InChIKey: IQNDVWAKBUZBNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F
InChIKey: UIVLQAWXTZCEKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.66, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): COc1cc(N2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1occc1C
InChIKey: JBQBAJBKVPMONK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.37, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cn1
InChIKey: RBWKNYANHZHWSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.04, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ncc(N2C(=O)c3ccccc3C2=O)cn1
InChIKey: HKENFXOVRHUQKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 2.43, HBA 6, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(Oc2ccc(CCOc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl
InChIKey: BZJPQXHEEVGVMK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.89, ALogP 6.27, HBA 7, HBD 0, PSA 74.43, QED 0.26
Compound (SMILES): FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl
InChIKey: NUEDBDKXWAHMBH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 497.86, ALogP 6.23, HBA 7, HBD 0, PSA 74.43, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(-c5cccnc5)cnc4n3)cc2)ccc1Cl
InChIKey: VBLALODVNWTKSL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 496.88, ALogP 6.83, HBA 6, HBD 0, PSA 61.54, QED 0.26
Compound (SMILES): FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(-c5ccncc5)cnc4n3)cc2)ccc1Cl
InChIKey: SHMGPQZISKZVLO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.88, ALogP 6.83, HBA 6, HBD 0, PSA 61.54, QED 0.26
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nn23)c(C(F)F)n1
InChIKey: ILCMELDGZVUPMY-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.4, ALogP 2.58, HBA 8, HBD 3, PSA 115.16, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1
InChIKey: HQLZZWZMHNTSQF-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 408.39, ALogP 1.9, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIKey: OJJDIBJZWJJAKR-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.39, ALogP 1.9, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIKey: MTSRFBKYFNUKLC-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.4, ALogP 2.5, HBA 7, HBD 3, PSA 88.28, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1
InChIKey: SXSGWFWLRWMBQS-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.44, ALogP 2.86, HBA 8, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1
InChIKey: YNYXDDGCGKZVTQ-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
InChIKey: NIGLVPZXRAQFFR-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
InChIKey: VOYTZTMJWMCIEM-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.41, ALogP 2.42, HBA 7, HBD 3, PSA 88.28, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1
InChIKey: GWHVRKQTJJTMGP-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.45, ALogP 2.78, HBA 8, HBD 3, PSA 96.76, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(C(F)F)n1
InChIKey: SLNUGKKPUDREHR-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.43, ALogP 2.21, HBA 8, HBD 3, PSA 101.17, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1
InChIKey: MOEMZQSKNWPMLD-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.43, ALogP 2.21, HBA 8, HBD 3, PSA 101.17, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIKey: USPNMMQFVJAHQF-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.86, ALogP 2.05, HBA 8, HBD 3, PSA 115.16, QED 0.63
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1
InChIKey: MFKWWRHKHQQSTQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.86, ALogP 2.05, HBA 8, HBD 3, PSA 115.16, QED 0.63
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1
InChIKey: WBCCIAXNAVMOGS-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.88, ALogP 2.66, HBA 7, HBD 3, PSA 102.27, QED 0.64
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SBHAEUEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Br)CC4)cc3)c12
InChIKey: WKBRCCPYCFUNGN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: OARPIMGPDHHINQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 3.43, HBA 6, HBD 2, PSA 113.78, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: ZCYQLRDWLRATNH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.49, ALogP 4.43, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: DLMIIYCRVDADKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.47, ALogP 3.69, HBA 4, HBD 2, PSA 95.32, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1
InChIKey: KCUAKLOMKSBNGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: NVMRBEYXROKPDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c12
InChIKey: ZINZLVSCZRWBEX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: WIHSVHRTKIJYHV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 22760 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: OBKUJVHSKFHNGQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)c12
InChIKey: ZTVNFUOGJMGURB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 435.43, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12
InChIKey: OKHCJZLKVVFPLZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: CJZDHNAPSGIJPC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: VXPRMSHSUFWMNM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 467.45, ALogP 3.99, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(F)c4)cc3)c12
InChIKey: BTKHONUFMBVYKL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.44, ALogP 3.11, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: BNQMUNINUMWZQI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: XZYNVPHYHRRQKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): COc1ncc(-c2cnc3nc(OCc4ccc(Oc5ccc(Cl)c(C(F)(F)F)c5)cc4)ccn23)cn1
InChIKey: WPDBBEPOSDFSPH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 527.89, ALogP 6.24, HBA 8, HBD 0, PSA 83.66, QED 0.25
Compound (SMILES): Cn1cc(-c2cnc3nc(OCc4ccc(Oc5ccc(Cl)c(C(F)(F)F)c5)cc4)ccn23)cn1
InChIKey: CQTPVIZYSCRUHD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.88, ALogP 6.17, HBA 7, HBD 0, PSA 66.47, QED 0.28
Compound (SMILES): Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RLMFBPYEESBOKP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 515.85, ALogP 6.37, HBA 7, HBD 0, PSA 74.43, QED 0.24
Compound (SMILES): N#Cc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AAVQOIXBVYVHJF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 522.87, ALogP 6.1, HBA 8, HBD 0, PSA 98.22, QED 0.27
Compound (SMILES): Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XQCLBMJYACBXEQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.84, ALogP 6.51, HBA 7, HBD 0, PSA 74.43, QED 0.23
Compound (SMILES): Fc1ccc(Oc2c(F)cc(COc3ccn4c(-c5cncnc5)cnc4n3)cc2F)cc1C(F)(F)F
InChIKey: PQBICOMBQYWZRR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 517.39, ALogP 5.99, HBA 7, HBD 0, PSA 74.43, QED 0.26
Compound (SMILES): Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1cccc(C(F)(F)F)c1
InChIKey: JCBMPCBZNPHWIB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.4, ALogP 5.85, HBA 7, HBD 0, PSA 74.43, QED 0.27
Compound (SMILES): Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(Cl)c1
InChIKey: LOPXCSXTHCAUHF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.29, ALogP 6.14, HBA 7, HBD 0, PSA 74.43, QED 0.28
Compound (SMILES): O=c1nc(OCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)[nH]cc1Cc1cncnc1
InChIKey: DRACNSAQZFZUKW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502.88, ALogP 5.24, HBA 6, HBD 1, PSA 89.99, QED 0.35
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1)S(C)(=O)=O
InChIKey: FZSGIMJFAXLQOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 16098 nM (pChEMBL 4.789999961853027)
Descriptors: MW 685.85, ALogP 3.98, HBA 8, HBD 0, PSA 138.44, QED 0.18
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIKey: VDOIGJUOBXFQGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 715.87, ALogP 3.99, HBA 9, HBD 0, PSA 147.67, QED 0.17
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: YTCGRVBJVOVVMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 729.9, ALogP 4.38, HBA 9, HBD 0, PSA 147.67, QED 0.15
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: NHASEHNMQKEUAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 743.93, ALogP 4.77, HBA 9, HBD 0, PSA 147.67, QED 0.14
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: GIWSHKCVJOWTPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 757.95, ALogP 5.16, HBA 9, HBD 0, PSA 147.67, QED 0.1
Compound (SMILES): Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIKey: QPMPFAMMRAXUAV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of kynurenine monooxygenase (unknown origin) by MS rapidfire assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 255.66, ALogP 2.03, HBA 4, HBD 1, PSA 72.44, QED 0.91
Compound (SMILES): CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: PVGOQRJICUIPTG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of kynurenine monooxygenase (unknown origin) by MS rapidfire assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
InChIKey: VZSAISDQEBTHJE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of kynurenine monooxygenase (unknown origin) by MS rapidfire assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.75, ALogP 2.9, HBA 5, HBD 1, PSA 81.67, QED 0.88
Compound (SMILES): Cn1ccnc1COc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIKey: CBHVUTHBEDBHJJ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of kynurenine monooxygenase (unknown origin) by MS rapidfire assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.75, ALogP 2.04, HBA 7, HBD 1, PSA 99.49, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1cccnn1
InChIKey: NEIWTLNQTVXJFF-SECBINFHSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.76, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.72
Compound (SMILES): CC(C)COc1ncc(N2C(=O)C3(CC3)c3cc4c(NS(C)(=O)=O)noc4cc32)cc1Cl
InChIKey: NYHIDKSRYXCPFD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch-clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.94, ALogP 3.99, HBA 7, HBD 1, PSA 114.63, QED 0.57
Compound (SMILES): CC1(COc2ncc(N3C(=O)C4(CC4)c4cc5c(NS(=O)(=O)C6CC6)noc5cc43)cc2Cl)CC1
InChIKey: MGWXGWFZXITVDU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch-clamp assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.99, ALogP 4.67, HBA 7, HBD 1, PSA 114.63, QED 0.49