iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1352

Identifiers

  • Canonical SMILES: 
    Fc1cc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2c(F)c1Br
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(5-bromo-4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H16BrF2N3O3/c22-17-14(23)10-15-16(18(17)24)13(11-25-15)19(28)21(30)27-8-6-26(7-9-27)20(29)12-4-2-1-3-5-12/h1-5,10-11,25H,6-9H2
  • InChiKey: 
    VQHPYJKASGDEHP-UHFFFAOYSA-N

External links


506245
CHEMBL494164
442076

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. 1af

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.64 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 475.03 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.21
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 1af ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 7.64
Ta Structure Name Drugbank ID
0.6398 Talmapimod DB05412
0.5743 LY-517717 DB05713
0.5563 Pruvanserin DB13094
0.5507 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5385 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5347 Indoramin DB08950
0.5319 BMS-488043 DB05532
0.5287 Rucaparib DB12332
0.5221 N-acetylserotonin DB04275
0.5153 TC-6987 DB14854
0.5124 Gramicidin D DB00027
0.5106 Melatonin DB01065
0.5062 Macimorelin DB13074
0.5061 Indibulin DB06169
0.5032 Idalopirdine DB11957