iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2197

Identifiers

  • Canonical SMILES: 
    CCc1cc2c(CCCC2=O)n1Cc1ccccc1
  • IUPAC name: 
    1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
  • InChi: 
    InChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
  • InChiKey: 
    WAZKIRPFJTZRDA-UHFFFAOYSA-N

External links


11128828
CHEMBL3262777
2N0

External search

Bibliography (1)

Publication Name
Zhao Hongtao, Gartenmann Lisa, Dong Jing, Spiliotopoulos Dimitrios, Caflisch Amedeo. . Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking Bioorganic & Medicinal Chemistry Letters. Compound 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 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 253.15 g/mol
HBA 2
HBD 0
HBA + HBD 2
AlogP 3.80
TPSA 22.00
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2014.04.017 Compound 2 BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4(1) pIC50 (half maximal inhibitory concentration, -log10) 5.15
Ta Structure Name Drugbank ID
0.7908 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.7500 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.7262 Cilansetron DB04885
0.7055 Ondansetron DB00904
0.6792 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE DB08655
0.6646 Molindone DB01618
0.6230 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide DB08557
0.5962 Iprindole DB13496
0.5776 Ramosetron DB09290
0.5731 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.5625 Laropiprant DB11629
0.5590 Frovatriptan DB00998
0.5584 LY-2452473 DB12573
0.5380 Pirlindole DB09244
0.5333 Selisistat DB13978