iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 559

Identifiers

  • Canonical SMILES: 
    Clc1cc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2cc1Cl
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H17Cl2N3O3/c22-16-10-14-15(12-24-18(14)11-17(16)23)19(27)21(29)26-8-6-25(7-9-26)20(28)13-4-2-1-3-5-13/h1-5,10-12,24H,6-9H2
  • InChiKey: 
    GYWHJPVBMDREOD-UHFFFAOYSA-N

External links


506235
CHEMBL523702
442066

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. 1ah

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.30 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 429.06 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.37
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 1ah ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.7698 Talmapimod DB05412
0.6538 LY-517717 DB05713
0.6241 Indibulin DB06169
0.6198 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6032 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5984 Indoramin DB08950
0.5882 N-acetylserotonin DB04275
0.5874 LTX-315 DB12748
0.5790 BMS-488043 DB05532
0.5764 Gramicidin D DB00027
0.5743 Ilomastat DB02255
0.5725 Pruvanserin DB13094
0.5694 Macimorelin DB13074
0.5625 Indoleacetamide DB08652
0.5600 Melatonin DB01065