iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1712

Identifiers

  • Canonical SMILES: 
    Brc1ccccc1-c1csc(=N/CC=C)n1N=Cc1ccccn1
  • IUPAC name: 
    (NE,2E)-4-(2-bromophenyl)-2-(prop-2-en-1-ylimino)-N-(pyridin-2-ylmethylidene)-1,3-thiazol-3-amine
  • InChi: 
    InChI=1S/C18H15BrN4S/c1-2-10-21-18-23(22-12-14-7-5-6-11-20-14)17(13-24-18)15-8-3-4-9-16(15)19/h2-9,11-13H,1,10H2
  • InChiKey: 
    XGYNUNWQRPKZBS-UHFFFAOYSA-N

External links


2471634
CHEMBL2311912

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 59

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.64 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 398.02 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 5.00
TPSA 40.85
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 59 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.64
Ta Structure Name Drugbank ID
0.3348 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde DB07832
0.3307 Tetomilast DB05298
0.3305 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.3206 Masitinib DB11526
0.3206 Faldaprevir DB11808
0.3075 Vedroprevir DB12037
0.3047 Ciluprevir DB05868
0.3012 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol DB02848
0.2985 Pritelivir DB11844
0.2980 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.2927 Ziritaxestat DB15403
0.2904 GDC-0917 DB12336
0.2822 Lintitript DB04867
0.2799 Amcasertib DB14866
0.2772 GS-9256 DB12876