iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1710

Identifiers

  • Canonical SMILES: 
    COCCN=c1/scc(-c2cccs2)n1N=Cc1cc(Br)c(O)c(OC)c1
  • IUPAC name: 
    2-bromo-6-methoxy-4-[(E)-N-[(2E)-2-[(2-methoxyethyl)imino]-4-(thiophen-2-yl)-1,3-thiazol-3-yl]carboximidoyl]phenol
  • InChi: 
    InChI=1S/C18H18BrN3O3S2/c1-24-6-5-20-18-22(14(11-27-18)16-4-3-7-26-16)21-10-12-8-13(19)17(23)15(9-12)25-2/h3-4,7-11,23H,5-6H2,1-2H3
  • InChiKey: 
    SKPUUEBMTHFTRP-UHFFFAOYSA-N

External links


2455881
CHEMBL2311910

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. 57

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.85 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 467.00 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.21
TPSA 66.65
RB 7
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 57 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.3548 Arotinolol DB09204
0.3440 FR117016 DB02616
0.3370 Tetomilast DB05298
0.3168 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.3141 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol DB02848
0.3041 Faldaprevir DB11808
0.2964 Avatrombopag DB11995
0.2917 Vedroprevir DB12037
0.2909 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.2896 Sitravatinib DB15036
0.2873 Simeprevir DB06290
0.2862 Masitinib DB11526
0.2857 Ciluprevir DB05868
0.2849 Dabrafenib DB08912
0.2846 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde DB07832