iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1868

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c12
  • IUPAC name: 
    3-methyl-1-(2-phenoxyphenyl)-2H,4H,5H-pyrrolo[3,4-c]pyridin-4-one
  • InChi: 
    InChI=1S/C20H16N2O2/c1-13-18-16(11-12-21-20(18)23)19(22-13)15-9-5-6-10-17(15)24-14-7-3-2-4-8-14/h2-12,22H,1H3,(H,21,23)
  • InChiKey: 
    ZVBYYZLLHHAMEC-UHFFFAOYSA-N

External links


86270617
CHEMBL4078245

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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 316.12 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.67
TPSA 54.12
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 26 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.35
10.1016/j.bmcl.2017.02.057 26 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.66
10.1016/j.bmcl.2017.02.057 26 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.15
Ta Structure Name Drugbank ID
0.5000 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4921 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.4857 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.4769 CRA_8696 DB03159
0.4667 CRA_10433 DB03173
0.4518 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4476 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine DB03865
0.4425 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4424 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE DB06856
0.4397 CRA_9076 DB04215
0.4356 CRA_10991 DB01771
0.4336 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide DB01725
0.4266 Oxycinchophen DB13596
0.4253 CRA_17312 DB02084
0.4221 CRA_23653 DB04246