iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1876

Identifiers

  • Canonical SMILES: 
    Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c12
  • IUPAC name: 
    1-methyl-3-(2-phenoxyphenyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
  • InChi: 
    InChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-20(23)19(16)22)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13H,1H3,(H,21,23)
  • InChiKey: 
    LXTIJBUYZHCORC-UHFFFAOYSA-N

External links


86287687
CHEMBL4103937
87G

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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 316.12 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 3.70
TPSA 43.26
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 34 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.92
10.1016/j.bmcl.2017.02.057 34 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.24
10.1016/j.bmcl.2017.02.057 34 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.96
Ta Structure Name Drugbank ID
0.5096 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.5033 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol DB06898
0.4765 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine DB08398
0.4667 Voxtalisib DB12400
0.4634 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one DB07528
0.4634 Dactolisib DB11651
0.4602 Dasabuvir DB09183
0.4581 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE DB08145
0.4546 Hydronidone DB06299
0.4413 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583
0.4407 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4384 Merestinib DB12381
0.4358 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4323 Garenoxacin DB06160
0.4320 9-(4-Hydroxyphenyl)-2,7-Phenanthroline DB03623