iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1848

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(c2CCCC(=O)c12)-c1ccccc1N
  • IUPAC name: 
    1-(2-aminophenyl)-3-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-one
  • InChi: 
    InChI=1S/C15H16N2O/c1-9-14-11(6-4-8-13(14)18)15(17-9)10-5-2-3-7-12(10)16/h2-3,5,7,17H,4,6,8,16H2,1H3
  • InChiKey: 
    IPQGUMYPDJKXTB-UHFFFAOYSA-N

External links


71811952
CHEMBL4096256

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 240.13 g/mol
HBA 3
HBD 3
HBA + HBD 6
AlogP 2.30
TPSA 58.88
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2017.02.057 5 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.02
10.1016/j.bmcl.2017.02.057 5 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.15
Ta Structure Name Drugbank ID
0.5000 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4910 Molindone DB01618
0.4752 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4684 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID DB07570
0.4649 Cilansetron DB04885
0.4633 Ondansetron DB00904
0.4600 Birinapant DB11782
0.4506 Ramosetron DB09290
0.4485 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991
0.4457 Rucaparib DB12332
0.4450 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4439 Atorvastatin DB01076
0.4408 Pyrroloquinoline Quinone DB03205
0.4383 AZD-7687 DB14949
0.4333 Brequinar DB03523