lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2)c1
InChIKey: IMFBNHQFFKOFGP-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 = 46 nM (pChEMBL 7.340000152587891)
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-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 = 476 nM (pChEMBL 6.320000171661377)
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-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 = 44.7 nM (pChEMBL 7.349999904632568)
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-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 = 251 nM (pChEMBL 6.599999904632568)
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-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 = 19 nM (pChEMBL 7.71999979019165)
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-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 = 22.7 nM (pChEMBL 7.639999866485596)
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-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 = 28.1 nM (pChEMBL 7.550000190734863)
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 pretreated with NADPH
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1163 nM (pChEMBL 5.929999828338623)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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 in HIV1 infected human CIP4 cells after 2 days in presence of 40% human serum albumin by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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)Nc3ccc(F)c(F)c3)s2)cc1
InChIKey: YCKOJEXQUBDOSS-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPR41 (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): 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 EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
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 EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 123.5 nM (pChEMBL 6.909999847412109)
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 EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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): 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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 8700 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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4460 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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 9130 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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6670 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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
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 strand transfer activity using 5'[digoxigenin]-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCA-3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 EGFR T790M/L858R double mutant (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 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 EGFR T790M/L858R double mutant (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 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 EGFR T790M/L858R double mutant (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 EGFR T790M/L858R double mutant (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 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 EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 1303.2 nM (pChEMBL 5.880000114440918)
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 EGFR T790M/L858R double mutant (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 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 EGFR T790M/L858R double mutant (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 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 EGFR T790M/L858R double mutant (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 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](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: Inhibition of human TNFalpha induced NFkappaB activation in HEK293T cells after 6 hrs by dual-glo luciferase assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
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: Inhibition of human TNFalpha induced NFkappaB activation in HEK293T cells after 6 hrs by dual-glo luciferase assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 3184.67
Compound (SMILES): Oc1ccc(Nc2cc(-c3ccc(O)cc3)n[nH]2)cc1
InChIKey: AWPPGEGXTUMWMX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: ADP-Glo Kinase Assay: The inhibitory properties of compounds were evaluated with TNIK kinase enzyme system and luminescent ADP-GloFigure US11485711-20221101-P00001 Kinase Assay from Promega Corporation according to the manufacturer's protocol. The tested compounds were incubated with TNIK kinases. Reactions were performed in 10 μl kinase buffer supplemented with reaction mixture containing 2 μl ATP, 2 μl MBP protein and 2 μl TNIK at 37° C. for 30 min. The reactions' conditions are provided in Table 5. After kinase reaction, 5 Figure US11485711-20221101-P00002 reaction mixtures were transferred to 384 well assay plate (Greiner, solid white low-binding plates). Next, 5 μl of ADP-Glo Reagent was added to each well and incubated at 37° C. for 30 min. After 45 min, 10 μl Kinase Detection Reagent was added to each well and luminescence signal was detected with the SpectraMax M5e Microplate Reader (Molecular Devices, Menlo Park, Calif.) after 30 min at 37° C. incubation. The IC50 values were calculated using GraphPad Prism software (GraphPad Software Inc., La Jolla, Calif., USA) to determine kit performance. To the cut-off assay, the inhibitory activity of the compounds against TNIK kinase was expressed as the percentage of the kinase inhibitory activity for an indicated concentration of inhibitor.
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 267.29, ALogP 3.23, HBA 4, HBD 4, PSA 81.17, QED 0.55
Compound (SMILES): Nc1cccc(-c2cccc(-c3cn[nH]c3N)c2)c1
InChIKey: XJQYSQDWCYFLKB-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 UV-visible spectroscopy
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
InChIKey: BUIBXSQEEVVBFQ-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 UV-visible spectroscopy
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 4, PSA 100.95, QED 0.42
Compound (SMILES): Nc1cccc(-c2cc(-c3c(-c4ccc(O)cc4)n[nH]c3N)ccc2O)c1
InChIKey: YIPHDXIYQIAWDD-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 UV-visible spectroscopy
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.4, ALogP 3.99, HBA 5, HBD 5, PSA 121.18, QED 0.35
Compound (SMILES): Oc1ccc(CNc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: YRRFETZFOOWFGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.41, ALogP 4.47, HBA 5, HBD 5, PSA 101.4, QED 0.36
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(F)cc1
InChIKey: MVCHXLDCXRQEML-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 404.83, ALogP 3.71, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)cc1
InChIKey: GBOJMLAQHKPOIU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.28, ALogP 4.22, HBA 6, HBD 2, PSA 84.58, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Br)cc1
InChIKey: FHDUIAYTJZAXNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.73, ALogP 4.33, HBA 6, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)cc1
InChIKey: YTKWUPOROJGBDN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.86, ALogP 3.88, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)cc1Cl
InChIKey: DKDVAKLTCAGCOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 150.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.82, ALogP 4.1, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)c1
InChIKey: ZTFLPLUQKZDWQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 323.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 389.41, ALogP 3.29, HBA 7, HBD 1, PSA 74.73, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1Cl
InChIKey: JHORFMWVOBDQIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (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 431.85, ALogP 4.49, HBA 7, HBD 1, PSA 74.73, QED 0.65
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIKey: DJFZAXDZXZYJRN-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 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): C#Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: VGESZNLHGXSFOW-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 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.4, ALogP 2.99, HBA 4, HBD 2, PSA 94.31, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: INBCVOZJQNKFQR-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.41, ALogP 2.8, HBA 6, HBD 2, PSA 120.61, QED 0.58
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: RDIJGHJHZPQSKV-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 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.4, ALogP 2.11, HBA 5, HBD 3, PSA 137.4, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: PBDKDQJQALZKQM-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 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.43, ALogP 2.37, HBA 5, HBD 3, PSA 123.41, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: HUIKAUGPUZPNOW-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 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.45, ALogP 2.71, HBA 5, HBD 2, PSA 114.62, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: KGGDGHGCXBYPKQ-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 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.43, ALogP 2.97, HBA 5, HBD 3, PSA 123.41, QED 0.56
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: IKFAYJBAZGITET-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 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.41, ALogP 3.21, HBA 5, HBD 2, PSA 111.38, QED 0.6
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2)c1
InChIKey: ADUUSNQUQWPQDA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 439.47, ALogP 4.8, HBA 5, HBD 2, PSA 103.54, QED 0.41
Compound (SMILES): CNc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: VSKPQUNFGGVLJD-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 376.42, ALogP 3.05, HBA 5, HBD 3, PSA 106.34, QED 0.59
Compound (SMILES): CCNc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: BDYWFVXKSYJXAM-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 390.44, ALogP 3.44, HBA 5, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: HRSXIKPVKMZYNS-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 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.44, ALogP 3.08, HBA 5, HBD 2, PSA 97.55, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: RFLJWILYPCMXQN-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 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.5, ALogP 3.86, HBA 5, HBD 2, PSA 97.55, QED 0.55
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCC4)cc3)c2)c1
InChIKey: WWLLRRNFQSKTBZ-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 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 416.48, ALogP 3.61, HBA 5, HBD 2, PSA 97.55, QED 0.61
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: VCVRJCMZGFGSQF-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.51, ALogP 4, HBA 5, HBD 2, PSA 97.55, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
InChIKey: VKLKXFOZNHEBSW-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 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.48, ALogP 2.85, HBA 6, HBD 2, PSA 106.78, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCNCC4)cc3)c2)c1
InChIKey: GMZDEAOPWMNJSR-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.5, ALogP 2.42, HBA 6, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccn3)c2)c1
InChIKey: KYNLYZVRVJTFBT-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
InChIKey: IVBPXGGEMYKABX-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: RQQBJIXYKIFFPH-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 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncn3)c2)c1
InChIKey: LGLJXVBXVSEOEC-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccnnc3)c2)c1
InChIKey: QGNCPSJVKVMICO-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cnccn3)c2)c1
InChIKey: JBECMNZOKHEDLR-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7