lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2cccc(-c3ccco3)c2)s1
InChIKey: MGIMSZYTYYRCRN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 343.36, ALogP 3.07, HBA 6, HBD 2, PSA 105.32, QED 0.71
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2ccc(OCc3ccccc3)cc2)s1
InChIKey: IOGHRSDXRXGSGD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 383.43, ALogP 3.39, HBA 6, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIKey: DSDNLUBQLDRWIG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 383.43, ALogP 3.39, HBA 6, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2nnc(COc3ccc(CCC(=O)O)cc3)s2)cc1
InChIKey: PXMGNYZJDCMNED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.46, ALogP 3.4, HBA 7, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIKey: INGBGXUKWXLGIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2nnc(COc3ccc(CCC(=O)O)cc3)s2)c1
InChIKey: ARDGJUQITBHNLR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 397.46, ALogP 3.7, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIKey: XUSNHDNNNUMOBX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)c1nnc(COc2ccc(CCC(=O)O)cc2)s1
InChIKey: WDFOWNQAXFBUIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.46, ALogP 3.7, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: SPFIFEAIAHNPKY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.87, ALogP 4.04, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): O=C1Cn2c(cc3ccccc32)C(=O)N1O
InChIKey: HNWXLPRAYJKYNF-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid residue 1-217) transfected in Escherichia coli assessed as endonucleolytic digestion using single-stranded circular DNA plasmid M13mp18 after 2 hrs by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.2, ALogP 1.01, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): COc1ccc2c(c1)cc1n2CC(=O)N(O)C1=O
InChIKey: HZMZWEIVNVEQGX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA infected in HEK293T cells after 2 hrs by vRNP reconstitution assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 246.22, ALogP 1.02, HBA 5, HBD 1, PSA 71.77, QED 0.6
Compound (SMILES): O=C1Cn2c(cc3cc(F)ccc32)C(=O)N1O
InChIKey: JSKMANVPEGGBAC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid residue 1-217) transfected in Escherichia coli assessed as endonucleolytic digestion using single-stranded circular DNA plasmid M13mp18 after 2 hrs by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 234.19, ALogP 1.15, HBA 4, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): O=C1Cn2c(cc3cc(Cl)ccc32)C(=O)N1O
InChIKey: LPKKARULOOYORW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid residue 1-217) transfected in Escherichia coli assessed as endonucleolytic digestion using single-stranded circular DNA plasmid M13mp18 after 2 hrs by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 250.64, ALogP 1.67, HBA 4, HBD 1, PSA 62.54, QED 0.57
Compound (SMILES): O=C1Cn2c(cc3cc(O)ccc32)C(=O)N1O
InChIKey: BYOTZQQVNJZXMM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA infected in HEK293T cells after 2 hrs by vRNP reconstitution assay
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 232.19, ALogP 0.72, HBA 5, HBD 2, PSA 82.77, QED 0.52
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4cn[nH]c4c3)c2)c1
InChIKey: NKXGIHPQELIWNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.4, ALogP 2.89, HBA 5, HBD 3, PSA 122.99, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(COc2cncc(C(N)=O)c2)c1
InChIKey: LRTMJMYZKTVQSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)c1
InChIKey: TWMXBVOXRFFOGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: LIJVMWHHODQYDQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3F)c2)c1
InChIKey: BRRKYXAOEVHQNK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc(F)c3)c2)c1
InChIKey: TVPLQHRHLFEEFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3)c2)c1
InChIKey: FRBSLCIDOCCYAK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1
InChIKey: LFPYQRAZOBUWFO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 383.35, ALogP 3.29, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)c(F)c3)c2)c1
InChIKey: JWIHWUHGPIGDBA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.35, ALogP 3.29, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: PZSFUYNOGVRZDM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.43, ALogP 3.57, HBA 4, HBD 2, PSA 94.31, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: ZTZWGUVAUIDEOV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 389.46, ALogP 4.14, HBA 4, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: IWDGTLNDRGRCLK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.48, ALogP 4.31, HBA 4, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2)c1
InChIKey: GJEJNWWHPYIIAJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 429.52, ALogP 5.06, HBA 4, HBD 2, PSA 94.31, QED 0.55
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1
InChIKey: UAPIELCAVYOYCT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 423.47, ALogP 4.68, HBA 4, HBD 2, PSA 94.31, QED 0.45
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1
InChIKey: FWFXRUBMUFYKGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.5, ALogP 4.74, HBA 5, HBD 2, PSA 94.31, QED 0.44
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2)c1
InChIKey: IMFBNHQFFKOFGP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 430.49, ALogP 4.14, HBA 6, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)cc3)c2)c1
InChIKey: DQRXKJGGNMDDBJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 412.45, ALogP 3.8, HBA 5, HBD 2, PSA 99.24, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)cc3)c2)c1
InChIKey: NKBBUHVASSDOFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)c1
InChIKey: OTJRGMVBUXXPSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cnnc4)cc3)c2)c1
InChIKey: PXOTWOQRUREJPF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.43, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccn4)cc3)c2)c1
InChIKey: XYMIRODCWAPIPL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccnc4)cc3)c2)c1
InChIKey: ZHQYQFZNWYJADO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: KEKDAGVCTZPOAA-JOMNFKBKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 714.73, ALogP 6.12, HBA 8, HBD 1, PSA 95.44, QED 0.25
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIKey: DPQSQXGBMAXUAP-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 574.68, ALogP 5.59, HBA 6, HBD 3, PSA 85.52, QED 0.27
Compound (SMILES): C[C@@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIKey: DPQSQXGBMAXUAP-HXUWFJFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 574.68, ALogP 5.59, HBA 6, HBD 3, PSA 85.52, QED 0.27
Compound (SMILES): O=C1c2c(cc3cc(Cc4cccc(Cl)c4F)cnc3c2O)CN2CCCN12
InChIKey: QDZYVQLHEZVPBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.84, ALogP 3.9, HBA 4, HBD 1, PSA 56.67, QED 0.71
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCN1C2
InChIKey: CYJVKJHOTQQQQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.85, ALogP 3.77, HBA 5, HBD 1, PSA 80.46, QED 0.68
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@@H]1C2
InChIKey: LOZAOFDCUDUZNL-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.86, ALogP 4.36, HBA 4, HBD 1, PSA 77.22, QED 0.67
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@H]1C2
InChIKey: LOZAOFDCUDUZNL-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.86, ALogP 4.36, HBA 4, HBD 1, PSA 77.22, QED 0.67
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@H]21
InChIKey: QGXFBKLVCZDQRD-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.86, ALogP 4.88, HBA 4, HBD 1, PSA 77.22, QED 0.64
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21
InChIKey: QGXFBKLVCZDQRD-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.86, ALogP 4.88, HBA 4, HBD 1, PSA 77.22, QED 0.64
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@H]21
InChIKey: BAPPEEFNOHFHHS-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.83, ALogP 4.49, HBA 4, HBD 1, PSA 77.22, QED 0.68
Compound (SMILES): N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@@H]21
InChIKey: BAPPEEFNOHFHHS-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.83, ALogP 4.49, HBA 4, HBD 1, PSA 77.22, QED 0.68
Compound (SMILES): NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@@H]1C2
InChIKey: VJTGPVBZBWOCRZ-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.87, ALogP 3.58, HBA 4, HBD 2, PSA 96.52, QED 0.65
Compound (SMILES): NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@H]1C2
InChIKey: VJTGPVBZBWOCRZ-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.87, ALogP 3.58, HBA 4, HBD 2, PSA 96.52, QED 0.65
Compound (SMILES): NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@H]21
InChIKey: IJMJMINUWKUWGH-OAHLLOKOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 439.87, ALogP 4.1, HBA 4, HBD 2, PSA 96.52, QED 0.64
Compound (SMILES): NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21
InChIKey: IJMJMINUWKUWGH-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.87, ALogP 4.1, HBA 4, HBD 2, PSA 96.52, QED 0.64
Compound (SMILES): CCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: GFJBYHOZUUVQCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 262.26, ALogP 0.67, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CC(C)NC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: PWIWEZHYNLSJBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.26, ALogP 0.67, HBA 4, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): CCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: QQULFDYXVFUAMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 276.29, ALogP 1.06, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIKey: IHRLUSNTXLBQGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2nnc(COc3ccc(CCC(=O)O)cc3)s2)c1
InChIKey: VMBYOAHINYELHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 413.46, ALogP 3.4, HBA 7, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1
InChIKey: YCKOJEXQUBDOSS-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human GPR43 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 3.66, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2nnc(COc3ccc(CCC(=O)O)cc3)s2)cc1
InChIKey: BBNPGAUNMABYSN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.46, ALogP 3.7, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIKey: RPISYXBMNDONPQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 417.87, ALogP 4.04, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: WHZWIUHEEWZECR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.79, ALogP 4.34, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(C)cc3)c2c2c1OCCO2
InChIKey: CHBBYOIXEZCTDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 337.38, ALogP 3.85, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: GSVZKVUECPSJDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 405.81, ALogP 3.96, HBA 7, HBD 1, PSA 74.73, QED 0.62
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: NWHQFQGJSWFQRZ-YDYNHKSESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 756.77, ALogP 7, HBA 8, HBD 1, PSA 112.51, QED 0.16
Compound (SMILES): Oc1ccc(-n2cncn2)cc1
InChIKey: ZOPIBCDDKMAEII-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 1700000 nM (pChEMBL 2.7699999809265137)
Descriptors: MW 161.16, ALogP 0.97, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): Nc1cc(-c2ccc(O)cc2)n[nH]1
InChIKey: PMHVSMGLOCEQHG-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 175.19, ALogP 1.36, HBA 3, HBD 3, PSA 74.93, QED 0.61
Compound (SMILES): Nc1[nH]ncc1-c1ccc(O)cc1
InChIKey: WRERTDQKTDJJIZ-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 1870000 nM (pChEMBL 2.7300000190734863)
Descriptors: MW 175.19, ALogP 1.36, HBA 3, HBD 3, PSA 74.93, QED 0.61
Compound (SMILES): CCCCN(C)C(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: ZZFMYKYHJOIYHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 290.32, ALogP 1.4, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: ZAWAYVWTZDQFEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.29, ALogP 1.06, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BFTSTMIKYFDXSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 290.32, ALogP 1.45, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): CCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: XEJXDTAERYNMJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 304.35, ALogP 1.84, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): CCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: QWLGKFALYULFFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.37, ALogP 2.23, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CCCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: MNLYERPOSVWWGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 332.4, ALogP 2.62, HBA 4, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): CCCCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: QVHZSCOUZNEGGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 346.43, ALogP 3.01, HBA 4, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): O=C(NC1CC1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: CVDIJLAVAHESOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 260.25, ALogP 0.42, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(NC1CCCC1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BMNIBQBWAUAPFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 288.3, ALogP 1.2, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: LTUWOTPOUIFCEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.33, ALogP 1.59, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(C1C(=O)N(O)C(=O)c2ccccc21)N1CCCCC1
InChIKey: KYGHPTRMPBTVAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using 3'-biotin-labelled and 5'-digoxigenin-labelled oligonucleotide substrate incubated for 1 hr by ELISA
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 288.3, ALogP 1.15, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): Cc1cc2nc3c(cn2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: ACTLPXXDVMYWFS-FCEWJHQRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2nc3c(cn2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: ACTLPXXDVMYWFS-MDZRGWNJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: YKWZEQPGFWMFQD-FCEWJHQRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: VGTMIIDZNKQIKR-CFLQYTFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: YKWZEQPGFWMFQD-MDZRGWNJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: DTJBLPKYVYTFNJ-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: FSORVSJZIGTUBK-GIJMVEMTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: XNPBVLWYKQZCCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.37, ALogP 3.22, HBA 9, HBD 1, PSA 117.87, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: RJJLWCAGCDVRBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.82, ALogP 3.73, HBA 9, HBD 1, PSA 117.87, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1[N+](=O)[O-]
InChIKey: FPTALKMKVJRZRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.4, ALogP 3.85, HBA 9, HBD 1, PSA 117.87, QED 0.48
Compound (SMILES): Cc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1[N+](=O)[O-]
InChIKey: NGGPOIUATFTCNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.4, ALogP 4.15, HBA 8, HBD 1, PSA 108.64, QED 0.51
Compound (SMILES): CC(C)Oc1cc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: MBMAILZVMBYPRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.82, ALogP 4.49, HBA 8, HBD 1, PSA 108.64, QED 0.48
Compound (SMILES): CC(C)Oc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2
InChIKey: TUOAPNJJVOHHOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 313.6 nM (pChEMBL 6.5)
Descriptors: MW 380.38, ALogP 3.94, HBA 7, HBD 1, PSA 89.29, QED 0.73
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(C)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: HWZKUDPVOFVABK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 363.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 426.43, ALogP 4.12, HBA 9, HBD 1, PSA 117.87, QED 0.34
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2
InChIKey: ONRWTAOPQXIJBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 351.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.41, ALogP 3.92, HBA 8, HBD 1, PSA 98.52, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZJOIBXIQZIQLIJ-YMDXNGDGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNFalpha expressed in Escherichia coli by surface plasmon resonance method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3961.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ZSPGQHLCJMJRRQ-YPIUDCHXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNFalpha expressed in Escherichia coli by surface plasmon resonance method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3354.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BFYSKUQEISSZBM-DONWMXQLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNFalpha expressed in Escherichia coli by surface plasmon resonance method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3184.67
Compound (SMILES): CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: QGAKZTBUUOKCMD-ZSPCPPPXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 487.69, ALogP 4.82, HBA 5, HBD 2, PSA 89.62, QED 0.59
Compound (SMILES): CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIKey: XGKBSGPWMHHATO-MVWRLGRASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.56, ALogP 4.24, HBA 4, HBD 1, PSA 69.39, QED 0.8
Compound (SMILES): Cc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: QWHDMLPMUOEJLH-PUHDZGQXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.62, ALogP 4.41, HBA 4, HBD 2, PSA 89.62, QED 0.71
Compound (SMILES): CC(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: DOHMYVNMZMZHOG-URYJJRPLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.67, ALogP 5.22, HBA 4, HBD 2, PSA 89.62, QED 0.61