iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1875

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2nc[nH]c(=O)c12
  • IUPAC name: 
    N-(3-{5-methyl-4-oxo-3H,4H,6H-pyrrolo[3,4-d]pyrimidin-7-yl}-4-phenoxyphenyl)methanesulfonamide
  • InChi: 
    InChI=1S/C20H18N4O4S/c1-12-17-19(21-11-22-20(17)25)18(23-12)15-10-13(24-29(2,26)27)8-9-16(15)28-14-6-4-3-5-7-14/h3-11,23-24H,1-2H3,(H,21,22,25)
  • InChiKey: 
    JFLBWMRPEABFBV-UHFFFAOYSA-N

External links


86271750
CHEMBL4080682

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. 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 410.10 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 1.44
TPSA 112.65
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 33 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.82
10.1016/j.bmcl.2017.02.057 33 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.34
10.1016/j.bmcl.2017.02.057 33 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.39
Ta Structure Name Drugbank ID
0.5000 Dasabuvir DB09183
0.4506 Mirodenafil DB11792
0.4378 Lorecivivint DB14883
0.4352 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid DB08299
0.4348 CRA_17312 DB02084
0.4319 ABT-072 DB15156
0.4308 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE DB08145
0.4141 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4089 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4086 OSI-027 DB12387
0.4057 Linsitinib DB06075
0.4029 Lodenafil carbonate DB11927
0.4019 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3980 TG100-115 DB05552
0.3970 Sildenafil DB00203