iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 491

Identifiers

  • Canonical SMILES: 
    Brc1cccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H18BrN3O3/c22-16-7-4-8-17-18(16)15(13-23-17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-2-1-3-6-14/h1-8,13,23H,9-12H2
  • InChiKey: 
    CYIVBPAYCCHZOQ-UHFFFAOYSA-N

External links


506236
CHEMBL492937
442067
JYS

External search

Bibliography (1)

Publication Name
Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF. . Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorganic & medicinal chemistry letters. 1d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.35 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 439.05 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.93
TPSA 73.48
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1d ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.35
Ta Structure Name Drugbank ID
0.6447 Talmapimod DB05412
0.6222 LY-517717 DB05713
0.6129 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5969 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5802 Indoramin DB08950
0.5691 N-acetylserotonin DB04275
0.5638 Indibulin DB06169
0.5608 Gramicidin D DB00027
0.5568 BMS-488043 DB05532
0.5563 Pruvanserin DB13094
0.5540 Macimorelin DB13074
0.5503 LTX-315 DB12748
0.5500 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5462 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide DB02390
0.5431 Indoleacetamide DB08652