iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1939

Identifiers

  • Canonical SMILES: 
    Clc1ccc(cc1)-n1ccc2ccccc12
  • IUPAC name: 
    1-(4-chlorophenyl)-1H-indole
  • InChi: 
    InChI=1S/C14H10ClN/c15-12-5-7-13(8-6-12)16-10-9-11-3-1-2-4-14(11)16/h1-10H
  • InChiKey: 
    KHYIDGIPLSNPHO-UHFFFAOYSA-N

External links


775716
CHEMBL233218

External search

Bibliography (1)

Publication Name
Wendt Michael D., Sun Chaohong, Kunzer Aaron, Sauer Daryl, Sarris Kathy, Hoff Ethan, Yu Liping, Nettesheim David G., Chen Jun, Jin Sha, Comess Kenneth M., Fan Yihong, Anderson Steven N., Isaac Binumol, Olejniczak Edward T., Hajduk Philip J., Rosenberg Saul H., Elmore Steven W.. . Discovery of a novel small molecule binding site of human survivin Bioorganic & Medicinal Chemistry Letters. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.30 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 227.05 g/mol
HBA 1
HBD 0
HBA + HBD 1
AlogP 4.56
TPSA 4.93
RB 1
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2007.03.042 2 BIRC5
O15392
Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 5.30
Ta Structure Name Drugbank ID
0.5800 Euflavine DB13326
0.5227 Indole DB04532
0.5227 Carbazole DB07301
0.5000 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine DB08363
0.4894 5-Aminoisoquinoline DB04605
0.4889 Isoquinoline DB04329
0.4833 Carbazole Butanoic Acid DB03851
0.4828 1-Methyl-2-quinolone DB04580
0.4792 Aminacrine DB11561
0.4706 Chlormidazole DB13611
0.4694 Proflavine DB01123
0.4603 Chloroxine DB01243
0.4546 3h-Indole-5,6-Diol DB01811
0.4456 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL DB07708
0.4416 Chloroquine DB00608