iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1855

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(c2CCCC(=O)c12)-c1ccccc1Oc1ccccc1
  • IUPAC name: 
    3-methyl-1-(2-phenoxyphenyl)-4,5,6,7-tetrahydro-2H-isoindol-4-one
  • InChi: 
    InChI=1S/C21H19NO2/c1-14-20-17(11-7-12-18(20)23)21(22-14)16-10-5-6-13-19(16)24-15-8-3-2-4-9-15/h2-6,8-10,13,22H,7,11-12H2,1H3
  • InChiKey: 
    KLYIVVNLQIHWNI-UHFFFAOYSA-N

External links


71811973
CHEMBL4068988
87P

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 317.14 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 4.63
TPSA 42.09
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 13 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.36
10.1016/j.bmcl.2017.02.057 13 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 5.85
10.1016/j.bmcl.2017.02.057 13 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.55
Ta Structure Name Drugbank ID
0.5116 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4637 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4492 Molindone DB01618
0.4333 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID DB07570
0.4167 AKI-001 DB07266
0.4155 Cilansetron DB04885
0.4124 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4121 Ondansetron DB00904
0.4108 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991
0.4072 CRA_17312 DB02084
0.4071 Atorvastatin DB01076
0.4039 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4031 Rucaparib DB12332
0.4024 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.3991 Pyrroloquinoline Quinone DB03205