iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 516

Identifiers

  • Canonical SMILES: 
    Fc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)17-14(12-24-18(15)17)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
  • InChiKey: 
    ZXRJVNXPQCVNJI-UHFFFAOYSA-N

External links


20791228
CHEMBL494002
19627864

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. 1ar

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.89 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 457.04 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.07
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 1ar ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.89
Ta Structure Name Drugbank ID
0.6582 Talmapimod DB05412
0.5714 LY-517717 DB05713
0.5638 Pruvanserin DB13094
0.5474 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5376 BMS-488043 DB05532
0.5352 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5315 Indoramin DB08950
0.5298 N-acetylserotonin DB04275
0.5220 Macimorelin DB13074
0.5214 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide DB02390
0.5188 LTX-315 DB12748
0.5188 Gramicidin D DB00027
0.5180 Melatonin DB01065
0.5172 Rucaparib DB12332
0.5124 Indibulin DB06169