iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2144

Identifiers

  • Canonical SMILES: 
    Cn1cc(-c2ccc(F)cc2)c2nc[nH]c(=O)c12
  • IUPAC name: 
    7-(4-fluorophenyl)-5-methyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
  • InChi: 
    InChI=1S/C13H10FN3O/c1-17-6-10(8-2-4-9(14)5-3-8)11-12(17)13(18)16-7-15-11/h2-7H,1H3,(H,15,16,18)
  • InChiKey: 
    PZQHTGGMJXMIDR-UHFFFAOYSA-N

External links


49815111
CHEMBL2436011

External search

Bibliography (1)

Publication Name
Vidler Lewis R., Filippakopoulos Panagis, Fedorov Oleg, Picaud Sarah, Martin Sarah, Tomsett Michael, Woodward Hannah, Brown Nathan, Knapp Stefan, Hoelder Swen. . Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening Journal of Medicinal Chemistry. Compound 15b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 243.08 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 1.74
TPSA 46.39
RB 1
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm4011302 Compound 15b BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.5620 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine DB08398
0.5405 Ulodesine DB12353
0.5395 Dactolisib DB11651
0.5347 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol DB06898
0.5208 Peldesine DB02568
0.5097 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528
0.5088 9-Deazahypoxanthine DB04095
0.5062 LY-3023414 DB12167
0.5000 Lumichrome DB04345
0.4963 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837
0.4932 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4884 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid DB08191
0.4853 Rosoxacin DB00817
0.4836 9-Deazaguanine DB04356
0.4824 Forodesine DB06185