iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1257

Identifiers

  • Canonical SMILES: 
    CCOc1cccc2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(7-ethoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H23N3O4/c1-2-30-19-10-6-9-17-18(15-24-20(17)19)21(27)23(29)26-13-11-25(12-14-26)22(28)16-7-4-3-5-8-16/h3-10,15,24H,2,11-14H2,1H3
  • InChiKey: 
    PHKVQLYMESHOTO-UHFFFAOYSA-N

External links


44573476
CHEMBL445522
24686302

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. 1ac

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.30 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 405.17 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.36
TPSA 82.71
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 1ac ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.30
Ta Structure Name Drugbank ID
0.7006 BMS-488043 DB05532
0.6328 Melatonin DB01065
0.6049 Talmapimod DB05412
0.5984 N-acetylserotonin DB04275
0.5793 LY-517717 DB05713
0.5790 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5781 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5731 Timcodar DB12761
0.5655 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5652 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5625 5-methoxy-N,N-dimethyltryptamine DB14010
0.5482 Piromelatine DB12288
0.5436 Tiropramide DB13091
0.5429 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.5429 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984