lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: XEKZYYNYWYIVQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 315.34, ALogP 2.85, HBA 5, HBD 2, PSA 104.69, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: PNABLTRRQFJWPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: NSAWKYAGRPQPTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 2.82, HBA 5, HBD 2, PSA 101.21, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: ILCARDBCXRGHLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.41, ALogP 2.68, HBA 5, HBD 2, PSA 101.21, QED 0.74
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: ZSLFRDMYLBSGBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.44, ALogP 3.21, HBA 5, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCCCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: UCEZEWJMBDOTBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.47, ALogP 3.6, HBA 5, HBD 2, PSA 101.21, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1Cl
InChIKey: TWOICITWNIMEKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.85, ALogP 3.33, HBA 5, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: XKSHJVRSLGTDOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.42, ALogP 2.72, HBA 5, HBD 2, PSA 103.96, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: SBKCMPYJNSYKTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: SIJVOCXXIKNHDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 2, PSA 115.04, QED 0.68
Compound (SMILES): CCCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: SEUNUSUVMZLRON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: INUASEIKXMCJPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.5, ALogP 3.55, HBA 6, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: POUGLMSADRXIGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 3.55, HBA 6, HBD 2, PSA 115.04, QED 0.68
Compound (SMILES): CC(CN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: GNEFGLFGNKFHAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.54, ALogP 2.7, HBA 7, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): CC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: IWDMLSJSCLVQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 426.5, ALogP 2.52, HBA 7, HBD 3, PSA 135.27, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)[C@@H]3CCOC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: WDPPNWOWAQHCOY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.48, ALogP 2.54, HBA 7, HBD 2, PSA 124.27, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: NVZFTEWCKUYXCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.42, ALogP 2.67, HBA 6, HBD 2, PSA 114.62, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc4ccccc4s3)n2)cc1
InChIKey: WOXCVRPHALGLIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.47, ALogP 3.41, HBA 7, HBD 1, PSA 98.83, QED 0.58
Compound (SMILES): COC(=O)N1CCC(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1
InChIKey: RCXDLPPBDGCXNX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]palmitic acid by TLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.45, ALogP 5.56, HBA 5, HBD 1, PSA 84.67, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: MARFUFVBECBSBC-HZCBDIJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.58, ALogP 6.21, HBA 5, HBD 2, PSA 112.74, QED 0.37
Compound (SMILES): COc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1
InChIKey: DSLRBIQFKOUGKT-LLSQANQASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.51, ALogP 2.48, HBA 7, HBD 2, PSA 110.52, QED 0.59
Compound (SMILES): Cc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1
InChIKey: OJPRZTDTKMGAMY-XVSDVWIESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.78, HBA 6, HBD 2, PSA 101.29, QED 0.64
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2nc3cc(Cl)ccn3c2s1)C(=O)O
InChIKey: KFOJCCXBEQXGOL-JSZUHDFRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 3.74, HBA 6, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2nn3cc(Cl)ccc3c2s1)C(=O)O
InChIKey: QVFLVOHFXMNIFB-JSZUHDFRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 3.74, HBA 6, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3cc(Cl)ccc3c2s1)C(=O)O
InChIKey: DNSIVPJNRUSHDP-USVHUCMKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 460.96, ALogP 4.57, HBA 4, HBD 3, PSA 99.26, QED 0.41
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3cc(F)ccc3c2s1)C(=O)O
InChIKey: PENUDEJHXUSMIL-USVHUCMKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.51, ALogP 4.06, HBA 4, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3ccc(F)cc3c2s1)C(=O)O
InChIKey: FTPFWQRREQUXLQ-USVHUCMKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.51, ALogP 4.06, HBA 4, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIKey: GCYXMFHUCWJAKI-VMRPVKRXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.96, ALogP 2.55, HBA 4, HBD 2, PSA 89.95, QED 0.71
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)O
InChIKey: XWUCDOCUSPAHFU-QPJICYPMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.96, ALogP 3.52, HBA 3, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(Cl)cc1
InChIKey: STTHHFYKRNBSEX-AJYGTSELSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.99, ALogP 2.94, HBA 4, HBD 2, PSA 89.95, QED 0.69
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O
InChIKey: STTHHFYKRNBSEX-LZWBKRQXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.99, ALogP 2.94, HBA 4, HBD 2, PSA 89.95, QED 0.69
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(F)cc1
InChIKey: GDLNLDAXSYMNKX-AJYGTSELSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 2.43, HBA 4, HBD 2, PSA 89.95, QED 0.71
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(C#N)s1
InChIKey: POBFTZWPMIMUSM-HLBGSYOWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 2.22, HBA 6, HBD 2, PSA 113.74, QED 0.68
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1cc(C(F)F)on1
InChIKey: CZQXANJDCCAOHA-KGIZBLLCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 2.21, HBA 6, HBD 2, PSA 115.98, QED 0.64
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1cc(C(C)(F)F)on1
InChIKey: WQDCDSSZTJOWCF-PHAJSTNCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 2.39, HBA 6, HBD 2, PSA 115.98, QED 0.62
Compound (SMILES): COCc1cc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)C[C@H]2C)no1
InChIKey: IUIQYGWNHACUOZ-HLBGSYOWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 1.42, HBA 7, HBD 2, PSA 125.21, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)ccc32)C1)C(=O)O
InChIKey: NVERRANKYVTEPN-ZFGLAFRWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.96, ALogP 3.2, HBA 4, HBD 2, PSA 91.64, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(Cl)ccc32)C1)C(=O)O
InChIKey: CBZOKXRPUYLLBY-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 2.6, HBA 5, HBD 2, PSA 104.53, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(Cl)ccn23)C1)C(=O)O
InChIKey: OTCWHHBFFQOWCU-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 2.44, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)sc32)C1)C(=O)O
InChIKey: UWKSANSSQRUVAR-XSXHMXBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.98, ALogP 3.26, HBA 5, HBD 2, PSA 91.64, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1Cc2nc3cc(Cl)ccn3c2C1)C(=O)O
InChIKey: CPYCKLJBTHKVRT-LIUKBUMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.92, ALogP 2.39, HBA 5, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccccc32)C1)C(=O)O
InChIKey: OGCHVEMYHSXDJE-MMACOIQUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 1.94, HBA 5, HBD 2, PSA 104.53, QED 0.65
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(F)ccc32)C1)C(=O)O
InChIKey: SHSGVWNTSAKSFC-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.08, HBA 5, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccc(F)cc32)C1)C(=O)O
InChIKey: HTBWAVKWLNLFGD-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.08, HBA 5, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(C#N)ccc32)C1)C(=O)O
InChIKey: HVPBZXDEMBWXRX-ZFGLAFRWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 1.81, HBA 6, HBD 2, PSA 128.32, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)nc1n2CCN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)C1
InChIKey: LSRFXDADRHAGGZ-QPJICYPMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 2.25, HBA 5, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): COc1ccc2c(c1)nc1n2CCN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)C1
InChIKey: WNPVOXQIWJVANA-ZFGLAFRWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 1.95, HBA 6, HBD 2, PSA 113.76, QED 0.59
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: HKMCNRZPOCVMKL-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.49, ALogP 1.92, HBA 5, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nn3cc(F)ccc23)C1)C(=O)O
InChIKey: KIMAXDZENSBFAC-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 1.92, HBA 5, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c([nH]c3cc(F)ccc23)C1)C(=O)O
InChIKey: VFXFWORULVVRDM-YIKPVDIZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 2.76, HBA 3, HBD 3, PSA 102.5, QED 0.56
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(F)ccc32)C1)C(=O)O
InChIKey: COXUXHHGASUMFC-KHIBUBOWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.26, HBA 5, HBD 2, PSA 104.53, QED 0.61
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-KHIBUBOWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nn3cc(F)ccc23)C1)C(=O)O
InChIKey: LVVFVQDWLWATBO-KHIBUBOWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@]2(C)c2ccccc2)CCN1c1ccc(C#N)s1
InChIKey: HOFOGNHCTQAGAM-AHWCRGGASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 2.4, HBA 6, HBD 2, PSA 113.74, QED 0.66
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@]2(C)c2ccccc2)CCN1c1cc(C(F)F)on1
InChIKey: IMBIYJRGLQMLSC-VMHCRYLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 2.39, HBA 6, HBD 2, PSA 115.98, QED 0.62
Compound (SMILES): O=C(NCCCCCN1CCCC1)c1cncc(Br)c1
InChIKey: ADAKUGHCCHXTFQ-UHFFFAOYSA-N
Target: PHD finger protein 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YI8
Assay: Binding affinity to PHF13 by chemiluminescent assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 340.27, ALogP 2.84, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
InChIKey: XYVJPFPWTAOHKQ-PLRJNAJWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.6, HBA 5, HBD 3, PSA 103.68, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O
InChIKey: ZTGXBIBUKIFSTB-ITYLOYPMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 416.91, ALogP 4.26, HBA 5, HBD 3, PSA 103.68, QED 0.18
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cncc3cc(Cl)ccc23)c1)=N\O
InChIKey: JFORUQWAWZTROS-WMMMYUQOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 5.41, HBA 5, HBD 3, PSA 103.68, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)=N/O
InChIKey: DAOHGZFWCYNEBO-MTDXEUNCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)=N/O
InChIKey: QGYRKQBYSYAVRP-MTDXEUNCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(N)c2)on1)=N/O
InChIKey: FSEZOODGTYSANN-HZHRSRAPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(N)cc2)on1)=N/O
InChIKey: UKPDWSRLNUJBIK-HZHRSRAPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)=N\O
InChIKey: LOHKKXFIKAPRQV-JQYFRXSBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.66, ALogP 4.97, HBA 7, HBD 3, PSA 129.56, QED 0.14
Compound (SMILES): CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O
InChIKey: HOFGLVFPEGFCCX-YLDWGVLHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 440.54, ALogP 3.32, HBA 6, HBD 4, PSA 112.05, QED 0.17
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=N\O
InChIKey: OVHRAKAWLQRSHS-IWFGRPCPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 3, PSA 94.03, QED 0.12
Compound (SMILES): O=C(O)c1cccc2c(=O)[nH]ccc12
InChIKey: MLQUDHWCGDWPDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 by broken nuclei assay
Measurement: IC50 < 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 189.17, ALogP 1.23, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): O=C(O)/C=C/c1cccc2c(=O)[nH]ccc12
InChIKey: NHJNBEMBWRRWAC-SNAWJCMRSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 by broken nuclei assay
Measurement: IC50 < 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 215.21, ALogP 1.63, HBA 2, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): CCc1oc2cc(O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: FEXBXMFVRKZOOZ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid mediated TTR V30M mutant aggregation (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by acetic buffer addition at pH 4.7 and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CN(C)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WRGOSJVRKURGMQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 341.84, ALogP 3.2, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN(C)CCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: SAKVKDBLCRHLAV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.87, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: MBVVVQZOMZFVJF-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: UJMUXUJLIHKBEA-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 349.43, ALogP 2.79, HBA 5, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: URSKGEZFWCRYMD-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.49, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DCGYGKIBQOAKTB-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: HTHMMDLGLVQHEM-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(C)(C)C)cc2)c2ccccc2c1=O
InChIKey: DXZJJDOMGLPHDI-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.54, ALogP 4.38, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): COC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: SHXAAVWRLZPGKQ-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.47, ALogP 2.87, HBA 6, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIKey: AIQKTJZHRRQKTE-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 2.78, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(F)c2)c2ccccc2c1=O
InChIKey: CJMVJEMHSLDPMO-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(Cl)c2)c2ccccc2c1=O
InChIKey: YEFYNZHDZSJWCN-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIKey: JWDZDXFXHWMSGR-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIKey: YMFHXRKTKHBRIX-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIKey: GFOPLENUCATIPC-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 369.42, ALogP 3.36, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1OC
InChIKey: YVEQOJSJKIAGFC-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.49, ALogP 3.1, HBA 6, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(CC2CCCCC2)c2ccccc2c1=O
InChIKey: IGZMIXBCHNOMPG-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.48, ALogP 3.61, HBA 4, HBD 0, PSA 38.13, QED 0.85