lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-KQIHHXPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KYKYGQALCGZAPI-KQIHHXPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 780.41, ALogP 5.69, HBA 8, HBD 3, PSA 146.68, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: RXAGYENDHOXBOY-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LTQGACDEOSCTBA-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ROZGMDLHPFOJJF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DLBRECLYCZAQOF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HUPHLMZTLJGDRG-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KGDZUGSBEBVXKQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LCKQLWMWSSFPLR-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 564.64, ALogP 4.28, HBA 9, HBD 2, PSA 141.34, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AZIOXOMBBGKKBJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 581.7, ALogP 4.15, HBA 10, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: OIIKLCMZNWWHNO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.65, ALogP 3.53, HBA 8, HBD 2, PSA 131.44, QED 0.44
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ADRBWUVQHKFVMS-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 581.72, ALogP 4.46, HBA 8, HBD 2, PSA 131.44, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ZVKDMVSDTFKHRE-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 583.69, ALogP 3.3, HBA 9, HBD 2, PSA 140.67, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SECAAPFNALWADD-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 589.7, ALogP 5.08, HBA 8, HBD 3, PSA 140.23, QED 0.26
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JVVBWVZYFIVRCL-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 603.72, ALogP 4.76, HBA 8, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AWGJFTQNOSRFEP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.75, ALogP 4.8, HBA 8, HBD 3, PSA 140.23, QED 0.23
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WQRWVWWUVJMCFW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 548.67, ALogP 2.81, HBA 9, HBD 2, PSA 145.27, QED 0.41
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(=O)(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: NWAMIYLHUKLGAN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 577.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.51, QED 0.36
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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: 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 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 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 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 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 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 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 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=C1CCCc2nc(Nc3ccc(Cl)cc3)ncc21
InChIKey: OSHAOOHCRQUKHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B 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 = 50 nM (pChEMBL 7.300000190734863)
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 DGAT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 DGAT1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 DGAT1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.45, ALogP 4.99, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PPMZPBIRIUZHLT-CYVLTUHYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 3.82, HBA 7, HBD 2, PSA 106.62, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: SEHUTCGJEJEBDP-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 = 7400 nM (pChEMBL 5.130000114440918)
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), 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 = 170 nM (pChEMBL 6.769999980926514)
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), 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 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 278.32, ALogP 2.86, HBA 5, HBD 1, PSA 78.67, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cn1
InChIKey: LNVIBVCDBGTKOO-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.32, ALogP 2.69, HBA 5, HBD 1, PSA 67.77, QED 0.91
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: DYSMSOZGDSBFGJ-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 = 496 nM (pChEMBL 6.300000190734863)
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: 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 = 3300 nM (pChEMBL 5.480000019073486)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human TOV21G cells assessed as inhibition of JNK phosphorylation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 DGAT1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 DGAT1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 DGAT1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 DGAT1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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 DGAT1
Measurement: IC50 = 101 nM (pChEMBL 7)
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 DGAT1
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
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 DGAT1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 DGAT1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 DGAT1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 DGAT1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 DGAT1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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 DGAT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 DGAT1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 DGAT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 DGAT1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 DGAT1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.55, ALogP 1.54, HBA 9, HBD 1, PSA 94.16, QED 0.44
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12
InChIKey: YOBSLJXUEIUCHT-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 = 3810 nM (pChEMBL 5.420000076293945)
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: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.34, ALogP 2.33, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZNXCDQRTVIERBN-FMIVXFBMSA-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 = 29000 nM (pChEMBL 4.539999961853027)
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: 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 = 101 nM (pChEMBL 7)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZFWMKNDHIGULFS-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.43, ALogP 4.4, HBA 7, HBD 1, PSA 82.76, QED 0.5
Compound (SMILES): Cc1c(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)cnn1C
InChIKey: OKOXWCCKGYHZDX-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.43, ALogP 4.4, HBA 7, HBD 1, PSA 82.76, QED 0.5
Compound (SMILES): COc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZINYHYQBLSXMQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.43, ALogP 4.1, HBA 8, HBD 1, PSA 91.99, QED 0.51
Compound (SMILES): CC(C)=CCn1c(N2CC3CCCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: QACNBVKYHZLWBU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.58, ALogP 1.93, HBA 9, HBD 1, PSA 94.16, QED 0.43
Compound (SMILES): CC(C)=CCn1c(N2CC3CCNC3C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: KLBJAPZDSPQSMT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.55, ALogP 1.54, HBA 9, HBD 1, PSA 94.16, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1
InChIKey: UHIZYQVRKSWIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK (unknown origin) assessed as dissociation constant
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.05, ALogP 6.69, HBA 8, HBD 1, PSA 100.33, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic peptide from p53 residues (379 to 382) (RHKK(Ac)) as substrate by fluorescence assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23)ccn1
InChIKey: XNCYRRXMFCUPKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 358.41, ALogP 3.65, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)ccn1
InChIKey: GDJUXJPRTHOKJJ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.43, ALogP 4.21, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: ODMSVIXMDZAZJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 708.2, ALogP 4.89, HBA 13, HBD 1, PSA 159.09, QED 0.13
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: VJHOKRNEWHSJNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 694.17, ALogP 4.5, HBA 13, HBD 1, PSA 159.09, QED 0.18
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: FBVWVWOOWQTPBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 680.14, ALogP 4.46, HBA 13, HBD 1, PSA 159.09, QED 0.2
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
InChIKey: HLGCLHNIBXMZNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 681.13, ALogP 4.67, HBA 13, HBD 2, PSA 176.08, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4ccc(COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)cc4)n3)c(OC)c2)CC1
InChIKey: LXPBUCYNEFBCEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 720.16, ALogP 4.54, HBA 13, HBD 1, PSA 176.16, QED 0.14
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1
InChIKey: ODEJPNUERGGKHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 680.14, ALogP 4.46, HBA 13, HBD 1, PSA 159.09, QED 0.2
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1
InChIKey: CLSGHFRTPZHAFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 681.13, ALogP 4.67, HBA 13, HBD 2, PSA 176.08, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)c4)n3)c(OC)c2)CC1
InChIKey: LQKXMXSDKMQWTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 720.16, ALogP 4.54, HBA 13, HBD 1, PSA 176.16, QED 0.14
Compound (SMILES): O=C(NCc1cn(-c2ccc(F)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: IPWMYOJQVHCYRC-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.45, ALogP 0.06, HBA 9, HBD 3, PSA 151.63, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: WRGOUJJZKXTKBL-QEJZJMRPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.48, ALogP 1.92, HBA 8, HBD 3, PSA 133.81, QED 0.44
Compound (SMILES): C#Cc1ccc(-c2csc(NC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)n2)cc1
InChIKey: CWDYRRXGDIFOAF-XIRDDKMYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.52, ALogP 1.77, HBA 8, HBD 3, PSA 133.81, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-QEJZJMRPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte full length Cal1 using (DABCYL)TPLK-SPPSPR-(EDANS) as substrate after 20 min by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1c(F)cccc1F
InChIKey: RZWURLBUPSDTKT-DRZSPHRISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.32, ALogP 1.29, HBA 4, HBD 3, PSA 108.03, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QTXPHCHEMGIMJO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.39, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: OVKLTZBQWAZPAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 5.06, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: LETAEGQJLBXJDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.29, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1Cl
InChIKey: OUDUVHZHNJCFBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.75, ALogP 2.44, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(NCc1ccc(O)cc1O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: ADWZYGZESODUJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NFDPBCCIANHJEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 328.3, ALogP 1.6, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=S1(=O)CC(O)c2ccc(OCc3ccccc3)cc2O1
InChIKey: DVWDORUSQLFFJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 306.34, ALogP 2.02, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIKey: IRITYKXXNUMCHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1
InChIKey: PEEJNSCCZQCMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 290.34, ALogP 2.53, HBA 4, HBD 0, PSA 52.6, QED 0.82
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2O1
InChIKey: LAEKKWABUNOBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 200.22, ALogP 0.66, HBA 4, HBD 1, PSA 63.6, QED 0.62