iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1874

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2nc[nH]c(=O)c12
  • IUPAC name: 
    5-methyl-7-(2-phenoxyphenyl)-3H,4H,6H-pyrrolo[3,4-d]pyrimidin-4-one
  • InChi: 
    InChI=1S/C19H15N3O2/c1-12-16-18(20-11-21-19(16)23)17(22-12)14-9-5-6-10-15(14)24-13-7-3-2-4-8-13/h2-11,22H,1H3,(H,20,21,23)
  • InChiKey: 
    GBBSZTYFIKCEPZ-UHFFFAOYSA-N

External links


86271653
CHEMBL4076251

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 317.12 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.07
TPSA 66.48
RB 3
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 32 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.96
10.1016/j.bmcl.2017.02.057 32 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 5.92
10.1016/j.bmcl.2017.02.057 32 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.80
Ta Structure Name Drugbank ID
0.4908 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE DB08145
0.4785 Lorecivivint DB14883
0.4649 CRA_17312 DB02084
0.4598 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4593 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid DB08299
0.4522 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide DB01725
0.4444 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4405 CRA_23653 DB04246
0.4346 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4328 Mirodenafil DB11792
0.4294 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07655
0.4286 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE DB07704
0.4250 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine DB01905
0.4246 TG100-115 DB05552
0.4241 Linsitinib DB06075