iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1858

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(Oc2ccccc2)c(c1)-c1[nH]c(C)c2c1CCCC2=O
  • IUPAC name: 
    methyl 3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxybenzoate
  • InChi: 
    InChI=1S/C23H21NO4/c1-14-21-17(9-6-10-19(21)25)22(24-14)18-13-15(23(26)27-2)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,24H,6,9-10H2,1-2H3
  • InChiKey: 
    NPKQOBAGAPKRFP-UHFFFAOYSA-N

External links


71812065
CHEMBL4080666

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. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.04 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 375.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.63
TPSA 68.39
RB 5
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 16 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.04
10.1016/j.bmcl.2017.02.057 16 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 5.92
10.1016/j.bmcl.2017.02.057 16 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.4956 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4560 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4414 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID DB07570
0.4259 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4244 CRA_17312 DB02084
0.4199 MK-8666 DB14937
0.4186 Etrasimod DB14766
0.4148 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4146 Molindone DB01618
0.4139 Pyrroloquinoline Quinone DB03205
0.4132 AKI-001 DB07266
0.4091 Oxycinchophen DB13596
0.4054 Cilansetron DB04885
0.4010 PSI-697 DB12211
0.3992 Beclabuvir DB12225