iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1879

Identifiers

  • Canonical SMILES: 
    Cn1cc(-c2cc(ccc2Oc2ccccc2)S(C)(=O)=O)c2cc[nH]c(=O)c12
  • IUPAC name: 
    3-(5-methanesulfonyl-2-phenoxyphenyl)-1-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
  • InChi: 
    InChI=1S/C21H18N2O4S/c1-23-13-18(16-10-11-22-21(24)20(16)23)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)
  • InChiKey: 
    YCCIGZDTXLSNIN-UHFFFAOYSA-N

External links


90417643
CHEMBL4068902

External search

Bibliography (1)

Publication Name
Hasvold Lisa A., Sheppard George S., Wang Le, Fidanze Steven D., Liu Dachun, Pratt John K., Mantei Robert A., Wada Carol K., Hubbard Robbert, Shen Yu, Lin Xiaoyu, Huang Xiaoli, Warder Scott E., Wilcox Denise, Li Leiming, Buchanan F. Greg, Smithee Lauren, Albert Daniel H., Magoc Terrance J., Park Chang H., Petros Andrew M., Panchal Sanjay C., Sun Chaohong, Kovar Peter, Soni Nirupama B., Elmore Steven W., Kati Warren M., McDaniel Keith F.. . Methylpyrrole inhibitors of BET bromodomains Bioorganic & Medicinal Chemistry Letters. 37

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 394.10 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.54
TPSA 77.40
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2017.02.057 37 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.77
10.1016/j.bmcl.2017.02.057 37 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 7.17
10.1016/j.bmcl.2017.02.057 37 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 7.04
Ta Structure Name Drugbank ID
0.4941 Ponazuril DB11452
0.4588 Dasabuvir DB09183
0.4450 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4328 Merestinib DB12381
0.4301 Dactolisib DB11651
0.4294 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol DB06898
0.4286 Voxtalisib DB12400
0.4286 TAK-901 DB12756
0.4171 PD173955 DB02567
0.4129 Alvelestat DB11863
0.4113 Mirodenafil DB11792
0.4074 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528
0.4057 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine DB08398
0.4050 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4046 BMS-986158 DB15435