lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)n1
InChIKey: MWVXQMMJCJFDQS-WYMPLXKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.92, ALogP 4.4, HBA 7, HBD 1, PSA 114.52, QED 0.34
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)no1
InChIKey: WAJSULVDPAGFNM-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.87, ALogP 4.29, HBA 7, HBD 1, PSA 114.77, QED 0.36
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)n1
InChIKey: NNAVOYGWUZDUSF-WYMPLXKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 454.9, ALogP 4.1, HBA 7, HBD 1, PSA 114.52, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(Cl)c2c1
InChIKey: GCNNWZQKILKMCT-UVHMKAGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.01, ALogP 5.44, HBA 5, HBD 1, PSA 102.73, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(Cl)c2c1
InChIKey: DMRCDKYIGXAEKA-FJEPWZHXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 558.13, ALogP 7.05, HBA 7, HBD 1, PSA 101.63, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(/C=N/c3ccc(S(=O)(=O)NC(=N)N)cc3)c(Cl)c2c1
InChIKey: ATRCVLJJGDXXBT-VFLNYLIXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 517.05, ALogP 4.96, HBA 6, HBD 3, PSA 138.61, QED 0.26
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)n1
InChIKey: IPJOAGWGBYXHTH-KPGMTVGESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 581.14, ALogP 7, HBA 7, HBD 1, PSA 114.52, QED 0.2
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)no1
InChIKey: QXXVTQHIKRNMFF-FJEPWZHXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 556.08, ALogP 6.89, HBA 7, HBD 1, PSA 114.77, QED 0.21
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)n1
InChIKey: KPRRUCOFESFWGU-KPGMTVGESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 567.11, ALogP 6.69, HBA 7, HBD 1, PSA 114.52, QED 0.21
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(Cl)c2c1
InChIKey: KDAPFVPVZIJEGJ-AWQFTUOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.82, ALogP 3.15, HBA 5, HBD 1, PSA 102.73, QED 0.56
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(Cl)c2c1
InChIKey: FYRZDOWIZNCQGF-FOKLQQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.94, ALogP 4.76, HBA 7, HBD 1, PSA 101.63, QED 0.34
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)NC(=N)N)cc3)c(Cl)c2c1
InChIKey: QTPASZOSHXQDDP-LSFURLLWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.86, ALogP 2.68, HBA 6, HBD 3, PSA 138.61, QED 0.34
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c(Cl)c2c1
InChIKey: NPYBQILBEYWIFH-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.95, ALogP 4.71, HBA 7, HBD 1, PSA 114.52, QED 0.33
Compound (SMILES): Cc1ccc2oc(=O)c(/C=N/c3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c(Cl)c2c1
InChIKey: HDCDVQGWMYLQGD-FOKLQQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 using 4-nitrophenylacetate as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.9, ALogP 4.6, HBA 7, HBD 1, PSA 114.77, QED 0.35
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-MFOJXTESSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GTQQOMHOHKJYAX-RMPHRYRLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of human liver glycogen phosphorylase-a assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 307.31, ALogP -1.01, HBA 7, HBD 5, PSA 131.72, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FJYFMJBUCUOYNH-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of human liver glycogen phosphorylase-a assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 357.37, ALogP 0.14, HBA 7, HBD 5, PSA 131.72, QED 0.45
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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: 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 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: 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 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: 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 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: 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 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: 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): COc1ccc(-c2cccc(O)c(=O)c2)cc1
InChIKey: ONWOFQLLGGJDEH-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 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: 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 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: 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 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: 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 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: 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 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: 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 178.23, ALogP 2.18, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): O=C1C(O)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: BFDCIZJVEBXKKA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.27, ALogP 2.95, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: UXACOWAMJBSLHO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 10000 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, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi glycosomal GAPDH
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 696.11, ALogP 6.04, HBA 11, HBD 0, PSA 136.43, QED 0.13
Compound (SMILES): Clc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: UNVLQEQCDAGLMK-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 259.74, ALogP 3.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): O=C1CCCc2nc(Nc3ccc(Cl)cc3)ncc21
InChIKey: OSHAOOHCRQUKHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
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)Nc1ncccc1F
InChIKey: NMPCYEQKAHXJKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type ABL1 (unknown origin)
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 wild-type ABL1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: 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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 264.29, ALogP 2.61, HBA 5, HBD 1, PSA 78.67, QED 0.9
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: SEHUTCGJEJEBDP-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: BAFPXHFNDNHTER-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 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 267.33, ALogP 3.29, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIKey: VGURZLASLJXNAV-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 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 278.32, ALogP 2.86, HBA 5, HBD 1, PSA 78.67, QED 0.91
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: FAZOGWIEGACWAA-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 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.33, ALogP 2.99, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccc(Cl)nc3)nc2C1
InChIKey: OMKJZXHLXSBVRA-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 = 43.2 nM (pChEMBL 7.369999885559082)
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: 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 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 268.32, ALogP 2.69, HBA 5, HBD 1, PSA 67.77, QED 0.91
Compound (SMILES): Fc1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIKey: SHDDCJBORQFLIZ-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 = 2570 nM (pChEMBL 5.590000152587891)
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 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C1CCCc2nc(Nc3cccc(Cl)c3)ncc21
InChIKey: PSIUKUAVWWOLJH-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 = 120 nM (pChEMBL 6.920000076293945)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 6500 nM (pChEMBL 5.190000057220459)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 6900 nM (pChEMBL 5.159999847412109)
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: 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 = 760 nM (pChEMBL 6.119999885559082)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 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: 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 = 3000 nM (pChEMBL 5.519999980926514)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.53, ALogP 1.88, HBA 9, HBD 1, PSA 100.15, QED 0.41
Compound (SMILES): CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: NTYSSIDCUNJPJL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.55, ALogP 1.54, HBA 9, HBD 1, PSA 94.16, QED 0.44
Compound (SMILES): CN1C(=O)[C@@H](O)N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: VAYFPVNIXNPVGX-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.43, ALogP 1.85, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](O)N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: VAYFPVNIXNPVGX-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.43, ALogP 1.85, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCC(=O)NO)ccc21
InChIKey: XPOXSSWYTUEULK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 361.4, ALogP 2.14, HBA 4, HBD 2, PSA 82, QED 0.5
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCCCC(=O)NO)ccc21
InChIKey: FXRQXSOJXFXFKW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.46, ALogP 2.92, HBA 4, HBD 2, PSA 82, QED 0.36
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#C/C=C/C(=O)NO)ccc21
InChIKey: HRABXMKDRVKZIZ-UXBLZVDNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.39, ALogP 1.91, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2NC1=O
InChIKey: ZEZRNDUSXIQAAE-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.43, ALogP 2.89, HBA 4, HBD 3, PSA 90.79, QED 0.33
Compound (SMILES): O=C(CCCCCCC(=O)N1CCN=C(c2ccccc2)c2ccccc21)NO
InChIKey: NHGNWJXVKSKUTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.49, ALogP 3.72, HBA 4, HBD 2, PSA 82, QED 0.41
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: PGWVWMQPVNCSBB-HSZRJFAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.51, ALogP 2.79, HBA 5, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21
InChIKey: PGWVWMQPVNCSBB-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.51, ALogP 2.79, HBA 5, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1
InChIKey: MKYGOBOLRVMHFB-JXAWBTAJSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 482.52, ALogP 3.22, HBA 9, HBD 2, PSA 128.74, QED 0.47
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: KKTFRROIUIAWLB-JXAWBTAJSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 512.54, ALogP 3.23, HBA 10, HBD 2, PSA 137.97, QED 0.41
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12
InChIKey: YOBSLJXUEIUCHT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 328.35, ALogP 2.2, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccc(F)cc12
InChIKey: AYKFLTDUIZGVBD-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.34, ALogP 2.33, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccc(Br)cc12
InChIKey: HIXBINVVCDSEHM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.25, ALogP 2.96, HBA 5, HBD 2, PSA 88.41, QED 0.65
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZNXCDQRTVIERBN-FMIVXFBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZLJRMTWDBIMQHS-NTCAYCPXSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: RELBGLXFYGLGMJ-BOPFTXTBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 490.54, ALogP 3.72, HBA 9, HBD 2, PSA 119.51, QED 0.48