iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 189

Identifiers

  • Canonical SMILES:
    COc1cccc2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name:
    1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi:
    InChI=1S/C22H21N3O4/c1-29-18-9-5-8-16-17(14-23-19(16)18)20(26)22(28)25-12-10-24(11-13-25)21(27)15-6-3-2-4-7-15/h2-9,14,23H,10-13H2,1H3
  • InChiKey:
    WLXUTNUITKXLOB-UHFFFAOYSA-N

External links


506231

CHEMBL523372

442062

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. 1ab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.18 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 391.15 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.00
TPSA 82.71
RB 4
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 1ab ENV
P04578

Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.18
Ta Structure Name Drugbank ID
0.7222 BMS-488043 DB05532
0.6585 Melatonin DB01065
0.6242 Talmapimod DB05412
0.6230 N-acetylserotonin DB04275
0.6016 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6000 LY-517717 DB05713
0.5904 Timcodar DB12761
0.5892 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5857 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5854 5-methoxy-N,N-dimethyltryptamine DB14010
0.5746 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5652 Piromelatine DB12288
0.5588 Indoramin DB08950
0.5540 Oxypertine DB13403
0.5497 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981