lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccco3)cc2)c1
InChIKey: PJGKADFNHCMUOJ-WSDLNYQXSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.31, ALogP 4.72, HBA 4, HBD 2, PSA 92.26, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/OCc2ccc(-c3cccc(C(F)(F)P(=O)(O)O)c3)cc2)o1
InChIKey: VIXYYHAVRZXHCR-FSJBWODESA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.34, ALogP 5.03, HBA 4, HBD 2, PSA 92.26, QED 0.32
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccc(CO)o3)cc2)c1
InChIKey: JLUPCFGZMXWKHG-FOKLQQMPSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.34, ALogP 4.22, HBA 5, HBD 3, PSA 112.49, QED 0.28
Compound (SMILES): O=C(O)c1ccc(/C=N/OCc2ccc(-c3cccc(C(F)(F)P(=O)(O)O)c3)cc2)o1
InChIKey: CNTWUWUGNGXMGN-FOKLQQMPSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 451.32, ALogP 4.42, HBA 5, HBD 3, PSA 129.56, QED 0.26
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: RNMJNHVCCXRKJE-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccccc1
InChIKey: AUTGTAZMHHRJAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.23, ALogP 1.31, HBA 4, HBD 2, PSA 80.9, QED 0.79
Compound (SMILES): Nc1ncc(Br)nc1C(=O)Nc1ccccc1
InChIKey: UJCAMIUFQVHBFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 293.12, ALogP 2.07, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Nc1ncc(C2CCCCC2)nc1C(=O)Nc1ccccc1
InChIKey: GHCVTOYVAWAMLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.37, ALogP 3.36, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): Nc1ncc(C2=CCCCC2)nc1C(=O)Nc1ccccc1
InChIKey: WHGTZHWVWKFKEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
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): Nc1ncc(-c2ccc(O)cc2)nc1C(=O)Nc1ccccc1
InChIKey: QJKUDZZDLFBGDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.43, ALogP 3.28, HBA 5, HBD 2, PSA 101.73, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: RAAQQBQIMGEXBY-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.49, ALogP 5.73, HBA 4, HBD 1, PSA 75.44, QED 0.5
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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.45, ALogP 5.56, HBA 5, HBD 1, PSA 84.67, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: UPUXTDJKRZOOBC-WGSAOQKQSA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 571.56, ALogP 4.55, HBA 7, HBD 2, PSA 128.87, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: KVNKQIPSGBJKDN-MXVIHJGJSA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 2363 nM (pChEMBL 5.630000114440918)
Descriptors: MW 570.57, ALogP 5.6, HBA 6, HBD 2, PSA 125.63, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: LEHBYBLXUUUJMC-MXVIHJGJSA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 570.57, ALogP 5.15, HBA 6, HBD 2, PSA 115.98, QED 0.42
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: LEHBYBLXUUUJMC-BGYRXZFFSA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 570.57, ALogP 5.15, HBA 6, HBD 2, PSA 115.98, QED 0.42
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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): 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-SZPZYZBQSA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
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), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using palmitoyl-1-14C coenzyme A and DAG as substrate after 1 hr by phospholipid flash plate assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.39, ALogP 4.09, HBA 6, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2nc(C)oc2C(F)(F)F)cn1
InChIKey: MONQMZFWAUSONS-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.32, ALogP 2.73, HBA 6, HBD 1, PSA 80.49, QED 0.86
Compound (SMILES): COCCN(C)c1ccc(N(C)C(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: KHEJZFBZRLILEN-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.42, ALogP 4.11, HBA 6, HBD 0, PSA 71.7, QED 0.56
Compound (SMILES): COCCN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: ZQOHEEKXXKJSHZ-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.38, ALogP 3.49, HBA 7, HBD 1, PSA 93.38, QED 0.62
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1
InChIKey: GLLFNZDVMSLOCL-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.4, ALogP 4.7, HBA 5, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc(N)cc(C(=N)N)c4)C3=O)cc2c1
InChIKey: QYBYIJVOSNTBCB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc(O)c(C(=N)N)c4)C3=O)cc2c1
InChIKey: HWDPXYCOPKIFNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): COC(=O)COc1ccc(C(=N)N)cc1CN1CCC(NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O
InChIKey: HHGGWCFPUIXQJD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.6, ALogP 1.76, HBA 8, HBD 3, PSA 161.11, QED 0.2
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc(C(=N)N)ccc4OCC(=O)O)C3=O)cc2c1
InChIKey: LPWNNXLXMMTLKO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.57, ALogP 1.68, HBA 7, HBD 4, PSA 172.11, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1
InChIKey: BPIUYWHULQJMGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 562.59, ALogP 5.34, HBA 6, HBD 1, PSA 70.83, QED 0.34
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CCOC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
InChIKey: PLKBDUMHSGZJRM-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.4, ALogP 4.23, HBA 6, HBD 1, PSA 80.49, QED 0.63
Compound (SMILES): O=C(Nc1cnc(N2CC[C@H](O)C2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: JOAQPUGHMNETNS-ZDUSSCGKSA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 419.36, ALogP 2.97, HBA 7, HBD 2, PSA 104.38, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CC(F)(F)C2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: LBFLJRBLAAEWJK-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.33, ALogP 4.46, HBA 5, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): O=C(O)COC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
InChIKey: GKXLACKKALNWDA-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 462.38, ALogP 3.3, HBA 7, HBD 2, PSA 117.79, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: XNPROQNSSCAJLO-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 485.47, ALogP 4.07, HBA 6, HBD 1, PSA 91.57, QED 0.59
Compound (SMILES): COC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIKey: YPNQNECOMVEDKT-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 475.43, ALogP 3.9, HBA 7, HBD 1, PSA 100.8, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIKey: DFKMQVIVCCQOJY-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.45, ALogP 4.29, HBA 7, HBD 1, PSA 100.8, QED 0.57
Compound (SMILES): COC(=O)N1CCN(c2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIKey: DLCZOOQVYHOLGV-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.42, ALogP 3.29, HBA 8, HBD 1, PSA 113.69, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)C3CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: FORYYADAMCLJFG-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 484.48, ALogP 5.12, HBA 5, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): COC(=O)N1CCC(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIKey: JPQRDOAIVLRLFE-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.44, ALogP 4.95, HBA 6, HBD 1, PSA 97.56, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: YXDRJLUCGLPAOL-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.48, ALogP 4.67, HBA 5, HBD 1, PSA 78.68, QED 0.57
Compound (SMILES): COC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1
InChIKey: REVVEZOXOUZNSG-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 palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.44, ALogP 4.5, HBA 6, HBD 1, PSA 87.91, QED 0.6
Compound (SMILES): O=C(NCCNC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIKey: ISJOQUCYPIZCNB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.39, ALogP 3.59, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1F
InChIKey: GJMNSZPUMOFCCG-NHCUHLMSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.48, ALogP 5.82, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(NO)c1nc2ccccc2c2c1CN(c1ccc(OCc3ccccc3)cc1)C2=O
InChIKey: AUSYXXOLFARXLL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence plate reader
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.44, ALogP 4.09, HBA 5, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): CC(C)(NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: GNXPWESCFLVDRD-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence plate reader
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.53, ALogP 4.37, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)sc1-n1cc(Cl)cn1
InChIKey: KXRILFPUNAVTKU-FXHACXQTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.96, ALogP 3.43, HBA 6, HBD 2, PSA 101.29, QED 0.6
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.99, ALogP 2.94, HBA 4, HBD 2, PSA 89.95, QED 0.69
Compound (SMILES): CCC1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(Cl)cc1
InChIKey: BJACWSRNAORLEC-OOQGRHGZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.01, ALogP 3.33, HBA 4, HBD 2, PSA 89.95, QED 0.64
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)C(C)(C)C1)C(=O)O
InChIKey: GQZOGEGQMATKMX-LQNXUBFPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.01, ALogP 3.33, HBA 4, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)C(CO)C1)C(=O)O
InChIKey: PHSMGENFLLYXOS-TWFUEQBQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.99, ALogP 1.91, HBA 5, HBD 3, PSA 110.18, QED 0.56
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.98, ALogP 3.26, HBA 5, HBD 2, PSA 91.64, QED 0.6