lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(C2=CCCCC2)nc1C(=O)Nc1ccccc1
InChIKey: WHGTZHWVWKFKEU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 294.36, ALogP 3.27, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): Nc1ncc(-c2cccnc2)nc1C(=O)Nc1ccccc1
InChIKey: OWYXGQALIALHJZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant ATM after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 291.31, ALogP 2.37, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccncc2)nc1C(=O)Nc1ccccc1
InChIKey: BRGYAMLLKAJOAV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.31, ALogP 2.37, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): N#Cc1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1
InChIKey: YFHBYQHMVTVHDA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.34, ALogP 2.85, HBA 5, HBD 2, PSA 104.69, QED 0.77
Compound (SMILES): C[S+]([O-])c1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1
InChIKey: FCWWTHQCXQLULC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 2.72, HBA 5, HBD 2, PSA 103.96, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1
InChIKey: NQWBMRPOFNWSLQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccccc2O)nc1C(=O)Nc1ccccc1
InChIKey: AJDRDEDTQRQPOR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 306.32, ALogP 2.68, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): COc1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1
InChIKey: GSNCIAYXRLQRKN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccccc2Cl)nc1C(=O)Nc1ccccc1
InChIKey: GRRRDKOGMLQNSI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 324.77, ALogP 3.63, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1
InChIKey: OLMASNASMYXZPF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.35, ALogP 3.29, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
InChIKey: ORIPNXJWUABDKM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.34, ALogP 2.85, HBA 5, HBD 2, PSA 104.69, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
InChIKey: ISWAJEMQAQNLMY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): Nc1ncc(-c2cccc(O)c2)nc1C(=O)Nc1ccccc1
InChIKey: SRBBFIPPPXGQQI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.32, ALogP 2.68, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): COc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
InChIKey: ALPBBUPCYNBASR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)nc1C(=O)Nc1ccccc1
InChIKey: HPOWNJBVIBEXQY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 324.77, ALogP 3.63, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
InChIKey: JVLBMTZZNVPFEA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 304.35, ALogP 3.29, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: XEKZYYNYWYIVQD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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 DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(O)cc2)nc1C(=O)Nc1ccccc1
InChIKey: QJKUDZZDLFBGDS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.32, ALogP 2.68, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: PNABLTRRQFJWPY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1
InChIKey: JTMRXIMNCHSARY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 324.77, ALogP 3.63, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DJDGOXRZUPDQIW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 304.35, ALogP 3.29, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: FCCPDQKWEDPACW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.35, ALogP 2.08, HBA 5, HBD 3, PSA 123.99, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: WGSOFDKQSHJPQL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.38, ALogP 2.34, HBA 5, HBD 3, PSA 110, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: NSAWKYAGRPQPTF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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(C(=O)NC3CCCCC3)n2)cc1
InChIKey: GXEFZNAFUGYJGB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 374.47, ALogP 2.19, HBA 6, HBD 2, PSA 115.04, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: NVZFTEWCKUYXCM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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(-c3nc4ccccc4o3)n2)cc1
InChIKey: XZOGJLXYXXEFHY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.4, ALogP 2.94, HBA 7, HBD 1, PSA 111.97, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc4ccccc4s3)n2)cc1
InChIKey: WOXCVRPHALGLIX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.47, ALogP 3.41, HBA 7, HBD 1, PSA 98.83, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4ccccc4[nH]3)n2)cc1
InChIKey: MQWCGLLYOBFYNX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.43, ALogP 3.28, HBA 5, HBD 2, PSA 101.73, 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 expressed in CHO-K1 cells after 1 hr using [14C]palmitic acid by TLC analysis
Measurement: EC50 < 1000 nM (pChEMBL 6)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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): COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: QEZWDFXCTTZZRI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of rat DGAT1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.39, ALogP 4.09, HBA 6, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OTRPRIATMKHSLX-KEIDJTHHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: 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 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: 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 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: 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 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: 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 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: 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 465.98, ALogP 3.26, HBA 5, HBD 2, PSA 91.64, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HNTMSUWIPLVWMX-KECVWQCXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 803.02, ALogP 0.11, HBA 10, HBD 10, PSA 299.39, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DKDNXCFLZGKEDL-KECVWQCXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 803.02, ALogP 0.11, HBA 10, HBD 10, PSA 299.39, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PEVVEVBJTIOKHZ-KQVJOYMNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 775, ALogP 0.97, HBA 10, HBD 8, PSA 263.51, QED 0.06
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: BFCMVAIAYRXAMW-WCSRMQSCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW 264.7 cells after 24 hrs by ELISA
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.28, ALogP 4.33, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(F)c(F)c1
InChIKey: HZIIRXYRFKZXAC-CHHVJCJISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW 264.7 cells after 24 hrs by ELISA
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.37, ALogP 3.31, HBA 5, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cccc(Cl)c1
InChIKey: UENKSVGEBXJETK-NVNXTCNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW 264.7 cells after 24 hrs by ELISA
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.83, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cccc2ccccc12
InChIKey: YVGYTVZZUKMAKU-UNOMPAQXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW 264.7 cells after 24 hrs by ELISA
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 404.45, ALogP 4.18, HBA 5, HBD 2, PSA 84.5, QED 0.62
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: 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 2.26, 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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 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: 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]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: 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 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: 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 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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 by chemiluminescent assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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(Nc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: HOXVEKCRILULMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of mouse recombinant PARP-1 incubated for 60 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 264.28, ALogP 2.78, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): O=C(O)c1cccc2c(=O)[nH]ccc12
InChIKey: MLQUDHWCGDWPDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 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: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7