iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 434

Identifiers

  • Canonical SMILES: 
    Cn1cc(C(=O)C(=O)N2CCN(CC2)C(=O)c2ccccc2)c2ccccc12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(1-methylindol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H21N3O3/c1-23-15-18(17-9-5-6-10-19(17)23)20(26)22(28)25-13-11-24(12-14-25)21(27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
  • InChiKey: 
    BQMOORMQCXINHT-UHFFFAOYSA-N

External links


506415
CHEMBL522665
442246

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. 1aab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.58 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 375.16 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.38
TPSA 62.62
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 1aab ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 6.58
Ta Structure Name Drugbank ID
0.7647 Talmapimod DB05412
0.6992 LY-517717 DB05713
0.6642 Indibulin DB06169
0.6555 Indoramin DB08950
0.6522 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6370 LTX-315 DB12748
0.6333 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6250 Gramicidin D DB00027
0.6181 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6138 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.6087 Tivantinib DB12200
0.6058 Macimorelin DB13074
0.6000 Omiganan DB06610
0.5985 Pruvanserin DB13094
0.5943 Indoleacetamide DB08652