lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=c1c(O)ccccc1-c1ccc2ccccc2c1
InChIKey: ZAJVVUCLCLFUFW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 248.28, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)cc1
InChIKey: QQFALFLKEBDAGL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2ccccc(O)c2=O)c1
InChIKey: FJYSWTJLXWKKCF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)c(OC)c1OC
InChIKey: YTKNXWWUDKLVLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 288.3, ALogP 2.45, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2)cccc1O
InChIKey: MAAPIYPCXMEMAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(O)c(=O)c2)cc1
InChIKey: ONWOFQLLGGJDEH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2cccc(O)c(=O)c2)c1
InChIKey: PRPHVLPFKCLRHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CC(C)(C)c1cccc(O)c(=O)c1
InChIKey: YCJXIOAKVCHNQZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 178.23, ALogP 2.05, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCC(C)c1cccc(O)c(=O)c1
InChIKey: QSELYFLDJMFIRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 178.23, ALogP 2.27, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=c1cc(C2CCCC2)cccc1O
InChIKey: GWRCCABSMRGDID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 190.24, ALogP 2.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(C(C)C)cc1=O
InChIKey: DNORQMNGHAZBGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 178.23, ALogP 2.18, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)N(C)c3ccccc3)cc2)c(O)c1
InChIKey: HMISRIIWRUHLFM-XNTDXEJSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 4.57, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(C)cc3C)cc2)c(O)c1
InChIKey: FARNFWLWJNOABA-NTUHNPAUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.46, ALogP 5.17, HBA 4, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3OC)cc2)c(O)c1
InChIKey: ZRUJWWDMONZDAK-NTEUORMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.43, ALogP 4.56, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3O)cc2)c(O)c1
InChIKey: MKGNUXFGIFDUOD-MDWZMJQESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.25, HBA 5, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2)c(O)c1
InChIKey: GIOZZCCDQNROBV-ONNFQVAWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 434.4, ALogP 4.16, HBA 7, HBD 3, PSA 139, QED 0.17
Compound (SMILES): O=C1C(O)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: BFDCIZJVEBXKKA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 265.27, ALogP 2.95, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): COc1ccc(NC2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: DMYHGSSGVCLQQT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.29, ALogP 2.96, HBA 5, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cc1cccc(C)c1NC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: UXACOWAMJBSLHO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 3.56, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCOC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2ccc(Cl)cc2c1=O
InChIKey: MWSOQJFJGWOXEU-DWNQJFHRSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration of compound against glyceraldehyde-3-phosphate dehydrogenase was determined
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 696.11, ALogP 6.04, HBA 11, HBD 0, PSA 136.43, QED 0.13
Compound (SMILES): O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Br)ccc2c1=O
InChIKey: NGAYUIJOWNVTRB-FMKGYKFTSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.18, ALogP 0.07, HBA 7, HBD 4, PSA 129.22, QED 0.57
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1
InChIKey: ORHMVTHJIPEHLL-NMFUWQPSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.31, ALogP -0.38, HBA 7, HBD 4, PSA 129.22, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QONZEMMJKRKLNS-NMFUWQPSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 351.31, ALogP -0.68, HBA 8, HBD 4, PSA 138.45, QED 0.57
Compound (SMILES): O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Br)cc2c1=O
InChIKey: YLCFGGBOILHPDT-FMKGYKFTSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 29530 nM (pChEMBL 4.53000020980835)
Descriptors: MW 400.18, ALogP 0.07, HBA 7, HBD 4, PSA 129.22, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JHIZLUYYTPTASL-NMFUWQPSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 57610 nM (pChEMBL 4.239999771118164)
Descriptors: MW 335.31, ALogP -0.38, HBA 7, HBD 4, PSA 129.22, QED 0.6
Compound (SMILES): COc1ccc2c(=O)c(C(=O)O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1
InChIKey: UUMMYAUWZRMAHZ-NMFUWQPSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 59490 nM (pChEMBL 4.230000019073486)
Descriptors: MW 351.31, ALogP -0.68, HBA 8, HBD 4, PSA 138.45, QED 0.57
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)C(C)(C)CCC3=O)c1
InChIKey: LKNXEXHWNWMONZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 281.36, ALogP 3.78, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)C(C)(C)CCC3=O)cc1
InChIKey: WJEVLZCXIAMVMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.78, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Clc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: UNVLQEQCDAGLMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 259.74, ALogP 3.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: WCVSUUTWFGVKIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 259.74, ALogP 3.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): O=C1CCCc2ncc(C#Cc3ccccc3)cc21
InChIKey: FZANBVBQQNZHBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 247.3, ALogP 3, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): CC1(C)CC(=O)c2cc(C#Cc3ccccc3)cnc2C1
InChIKey: HSCOCLLZCMGPKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 275.35, ALogP 3.64, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CC1CC(=O)c2cc(C#Cc3ccccc3)cnc2C1
InChIKey: OOQZHWDNDNVALU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 261.32, ALogP 3.25, HBA 2, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): O=C1CCCc2nc(Nc3ccc(Cl)cc3)ncc21
InChIKey: OSHAOOHCRQUKHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 273.72, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: DRKWYKUERIXOGE-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 4.85, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: DRKWYKUERIXOGE-PPUGGXLSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 4.85, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: KVRWWXLCOPSRCA-AKAXFMLLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.45, ALogP 4.99, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1cc(Br)ccn1
InChIKey: DSWQEAACFYNCFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.28, ALogP 4.34, HBA 6, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)ncc1Br
InChIKey: YHOADCPKDIDCGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 481.3, ALogP 4.65, HBA 6, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccccn1
InChIKey: GYMXKFUFOSAHPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type ABL1 (unknown origin)
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.38, ALogP 3.58, HBA 6, HBD 2, PSA 101.66, QED 0.54
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ncccc1F
InChIKey: NMPCYEQKAHXJKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.37, ALogP 3.72, HBA 6, HBD 2, PSA 101.66, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: YGYUQWPIGXPMHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.42, ALogP 4.49, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: BZAZLSXXIKKUJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 401.42, ALogP 4.49, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc(Br)cc1
InChIKey: WHMLTTKUXSPHKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.29, ALogP 4.95, HBA 5, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1cccc(Br)c1
InChIKey: RIDOCYIHPUSNKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.29, ALogP 4.95, HBA 5, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccccc1Br
InChIKey: MWUNOWIQHDYFRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type ABL1 (unknown origin)
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 466.29, ALogP 4.95, HBA 5, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: DIGSNNDESAUXRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.42, ALogP 4.19, HBA 6, HBD 2, PSA 98, QED 0.49
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccccc1
InChIKey: DFRXMARDQMAMKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 401.42, ALogP 3.86, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCCN1CCOCC1
InChIKey: OJNWQMCXVOMOKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 424.45, ALogP 1.99, HBA 7, HBD 2, PSA 101.24, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)n1
InChIKey: JPGJCCYGDDUOEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.41, ALogP 3.89, HBA 6, HBD 2, PSA 101.66, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4cc(F)ccc4F)oc3c2)n1
InChIKey: IJQMRHBSIUVLAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 438.39, ALogP 4.16, HBA 6, HBD 2, PSA 101.66, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)nc1
InChIKey: VZFZFFUOYMTZID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.41, ALogP 3.89, HBA 6, HBD 2, PSA 101.66, QED 0.53
Compound (SMILES): Cc1ccnc(NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: MJMIOOAVXJRVCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.41, ALogP 3.89, HBA 6, HBD 2, PSA 101.66, QED 0.53
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc(Br)cn1
InChIKey: PXTWAEPBSCCMEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.28, ALogP 4.34, HBA 6, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PPMZPBIRIUZHLT-CYVLTUHYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 451.5, ALogP 3.82, HBA 7, HBD 2, PSA 106.62, QED 0.53
Compound (SMILES): N#Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: POSMUJQZGLBEIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 264.29, ALogP 2.61, HBA 5, HBD 1, PSA 78.67, QED 0.9
Compound (SMILES): N#Cc1cc(F)cc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: AYYDRSULPHUZRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.28, ALogP 2.75, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: SEHUTCGJEJEBDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIKey: AVNBTTBHBVNICL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 292.34, ALogP 3.25, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: BAFPXHFNDNHTER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.33, ALogP 3.29, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccccc3Cl)nc2C1
InChIKey: YZNYFSHLAHETDR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 3.64, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CC1CC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C1
InChIKey: BCNKESZEJYKDPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 287.75, ALogP 3.64, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: HGBMJQVJQBDWKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 287.75, ALogP 3.64, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIKey: VGURZLASLJXNAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 278.32, ALogP 2.86, HBA 5, HBD 1, PSA 78.67, QED 0.91
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(C#N)c(F)c3)nc2C1
InChIKey: KMXMXGWAPJZWOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: FAZOGWIEGACWAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGluR5 in differentiated rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.33, ALogP 2.99, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(OC(F)F)cc3)nc2C1
InChIKey: PIISVQTXMLIEGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.31, ALogP 3.59, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(Cl)cn3)nc2C1
InChIKey: YNJOXUKTRWRWHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 288.74, ALogP 3.03, HBA 5, HBD 1, PSA 67.77, QED 0.92
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(Cl)nc3)nc2C1
InChIKey: OMKJZXHLXSBVRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGluR5 in differentiated rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 288.74, ALogP 3.03, HBA 5, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cn1
InChIKey: LNVIBVCDBGTKOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 268.32, ALogP 2.69, HBA 5, HBD 1, PSA 67.77, QED 0.91
Compound (SMILES): CC1CC(=O)c2cnc(N[C@H]3CC[C@H](C)CC3)nc2C1
InChIKey: NRAQZZMWTWPSPY-XYWYRZBCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.38, ALogP 3.23, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: UQUHPRWAZACJMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CCCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: TTYIEQPWSVCGEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.8, ALogP 4.42, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCC(C)(C)C3=O)c1
InChIKey: AVTLMBPIMBWFQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in CHO cells assessed as increase of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: EC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCC(C)(C)C3=O)cc1
InChIKey: JYPYVYOWPYJHJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Fc1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIKey: SHDDCJBORQFLIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in CHO cells assessed as inhibition of L-glutamate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 248.33, ALogP 3.9, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: DYSMSOZGDSBFGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGluR5 in differentiated rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C1CCCc2nc(Nc3cccc(F)c3)ncc21
InChIKey: LVYJLMJHJOEADD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 257.27, ALogP 2.88, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C1CCCc2nc(Nc3ccccc3Cl)ncc21
InChIKey: DAIFDJZPCQGFRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.72, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C1CCCc2nc(Nc3cccc(Cl)c3)ncc21
InChIKey: PSIUKUAVWWOLJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 273.72, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2cc(-c3cccc4nnsc34)oc12
InChIKey: WFHQLAWBICSWPO-HDJSIYSDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.51, ALogP 4.42, HBA 9, HBD 2, PSA 115.88, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12
InChIKey: IXXBWYJJOYSCNJ-JOCQHMNTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.95, ALogP 5.07, HBA 9, HBD 2, PSA 115.88, QED 0.38
Compound (SMILES): N#Cc1c(-c2cccc3nnsc23)oc2c(N)ncc(-c3cnn([C@H]4CC[C@H](O)CC4)c3)c12
InChIKey: RUNVBUSNWGRNAS-HDJSIYSDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.52, ALogP 4.29, HBA 10, HBD 2, PSA 139.67, QED 0.41
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(-c3cccnc3)c(-c3cccc4nnsc34)oc12
InChIKey: LTQRMOSYFBRQRH-IYARVYRRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 509.6, ALogP 5.48, HBA 10, HBD 2, PSA 128.77, QED 0.32
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(-c3cncs3)c(-c3cccc4nnsc34)oc12
InChIKey: QWDMOLLUOYFWOV-SHTZXODSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515.62, ALogP 5.54, HBA 11, HBD 2, PSA 128.77, QED 0.31
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(CF)c(-c3cccc4nnsc34)oc12
InChIKey: VLSKNLVBBCEHSR-HDJSIYSDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.53, ALogP 4.89, HBA 9, HBD 2, PSA 115.88, QED 0.39
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(C(F)F)c(-c3cccc4nnsc34)oc12
InChIKey: CQMWAJCVQYHQCJ-JOCQHMNTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.52, ALogP 5.36, HBA 9, HBD 2, PSA 115.88, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)cn1
InChIKey: UPJJRELFFCGJGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.4, ALogP 4.09, HBA 7, HBD 1, PSA 82.76, QED 0.52
Compound (SMILES): Cn1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c1
InChIKey: AIJPBJIZRIOPKP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.42, ALogP 4.69, HBA 6, HBD 1, PSA 69.87, QED 0.5
Compound (SMILES): Cn1cnc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c1
InChIKey: SYLUFRPBHWHYDJ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.4, ALogP 4.09, HBA 7, HBD 1, PSA 82.76, QED 0.52
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: KVRWWXLCOPSRCA-SAZUREKKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 450.45, ALogP 4.99, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2c1
InChIKey: FRYMKINSHNJDKD-UWUNEBHHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 4.58, HBA 6, HBD 2, PSA 124.78, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2c1
InChIKey: FRYMKINSHNJDKD-RUCARUNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 4.58, HBA 6, HBD 2, PSA 124.78, QED 0.47
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AHTYUFCXCQVOCY-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.46, ALogP 5.61, HBA 6, HBD 2, PSA 110.22, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2c1
InChIKey: BKAFEPXXRGNENW-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.56, ALogP 4.11, HBA 7, HBD 2, PSA 135.13, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2c1
InChIKey: BKAFEPXXRGNENW-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.56, ALogP 4.11, HBA 7, HBD 2, PSA 135.13, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2n1
InChIKey: FSOJQUBDIICSFS-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 4.41, HBA 6, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2n1
InChIKey: FSOJQUBDIICSFS-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 8782 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.48, ALogP 4.41, HBA 6, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2n1
InChIKey: KHPQDMBZKHTNQR-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 2475 nM (pChEMBL 5.610000133514404)
Descriptors: MW 445.48, ALogP 4.11, HBA 7, HBD 2, PSA 123.11, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2n1
InChIKey: KHPQDMBZKHTNQR-CZIWCDLHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 4903 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.48, ALogP 4.11, HBA 7, HBD 2, PSA 123.11, QED 0.45
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: DEMJOLIMLVCGSR-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.46, ALogP 5.73, HBA 5, HBD 2, PSA 100.99, QED 0.38
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: DEMJOLIMLVCGSR-PPUGGXLSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 482.46, ALogP 5.73, HBA 5, HBD 2, PSA 100.99, QED 0.38
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 3528 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-PPUGGXLSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)cn2)CC1
InChIKey: QCPURHNPMLMDRG-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 414.47, ALogP 4.71, HBA 5, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)cn2)CC1
InChIKey: QCPURHNPMLMDRG-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human ACAT1
Measurement: IC50 = 6065 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.47, ALogP 4.71, HBA 5, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CC(C)=CCn1c(OCC(C)(C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: FGEZCWYVOKQGGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.54, ALogP 2.11, HBA 9, HBD 1, PSA 114.14, QED 0.39
Compound (SMILES): CC(C)=CCn1c(OCC(C)(C)N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: LPTQTWNSEKEVMN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.52, ALogP 1.86, HBA 9, HBD 1, PSA 114.14, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MJJWCMRKPGSALX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.45, ALogP 0.2, HBA 8, HBD 1, PSA 77.09, QED 0.79
Compound (SMILES): CC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: IFOGYPVAXZXEFS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.53, ALogP 1.88, HBA 9, HBD 1, PSA 100.15, QED 0.43
Compound (SMILES): CC(C)=CCn1c(O[C@H]2CCNC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: DCHXUYKURCFYFH-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.5, ALogP 1.49, HBA 9, HBD 1, PSA 100.15, QED 0.44
Compound (SMILES): CC(C)=CCn1c(O[C@@H]2CCNC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: DCHXUYKURCFYFH-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.5, ALogP 1.49, HBA 9, HBD 1, PSA 100.15, QED 0.44
Compound (SMILES): CC(C)=CCn1c(OC[C@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RLWGBVWGAYUQRU-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.53, ALogP 1.88, HBA 9, HBD 1, PSA 100.15, QED 0.41
Compound (SMILES): CC(C)=CCn1c(OC[C@@H]2CCCN2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: RLWGBVWGAYUQRU-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.53, ALogP 1.88, HBA 9, HBD 1, PSA 100.15, QED 0.41