iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 381

Identifiers

  • Canonical SMILES: 
    CC(=O)Oc1cccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-4-yl] acetate
  • InChi: 
    InChI=1S/C23H21N3O5/c1-15(27)31-19-9-5-8-18-20(19)17(14-24-18)21(28)23(30)26-12-10-25(11-13-26)22(29)16-6-3-2-4-7-16/h2-9,14,24H,10-13H2,1H3
  • InChiKey: 
    NQDVNSQWRBXZOV-UHFFFAOYSA-N

External links


44573158
CHEMBL492951
24704784

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. 1f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.61 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.15 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 1.77
TPSA 99.78
RB 5
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 1f ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 7.61
Ta Structure Name Drugbank ID
0.6821 BMS-488043 DB05532
0.6046 Timcodar DB12761
0.5988 Talmapimod DB05412
0.5967 Varespladib DB11909
0.5956 Varespladib methyl DB05737
0.5882 Melatonin DB01065
0.5612 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5556 N-acetylserotonin DB04275
0.5526 LY-517717 DB05713
0.5522 Dipropyl-4-hydroxytryptamine DB13990
0.5486 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5368 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5367 Temsavir DB14675
0.5349 Piromelatine DB12288
0.5316 Oxypertine DB13403