iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 778

Identifiers

  • Canonical SMILES: 
    Cc1ccc(F)c2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H20FN3O3/c1-14-7-8-17(23)18-16(13-24-19(14)18)20(27)22(29)26-11-9-25(10-12-26)21(28)15-5-3-2-4-6-15/h2-8,13,24H,9-12H2,1H3
  • InChiKey: 
    OAXAIXIRIJLMBL-UHFFFAOYSA-N

External links


506244
CHEMBL522175
442075

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. 1as

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.25 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 393.15 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.81
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 1as ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.25
Ta Structure Name Drugbank ID
0.7162 Talmapimod DB05412
0.6423 Pruvanserin DB13094
0.6159 LY-517717 DB05713
0.5814 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5672 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5630 Indoramin DB08950
0.5610 Rucaparib DB12332
0.5395 Macimorelin DB13074
0.5390 Indibulin DB06169
0.5360 LTX-315 DB12748
0.5360 Gramicidin D DB00027
0.5325 Tivantinib DB12200
0.5290 TC-6987 DB14854
0.5275 BMS-488043 DB05532
0.5271 N-acetylserotonin DB04275