iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1711

Identifiers

  • Canonical SMILES: 
    CCN=c1/scc(-c2cc(OC)ccc2OC)n1N=C(/C)c1ccco1
  • IUPAC name: 
    (NE,2E)-4-(2,5-dimethoxyphenyl)-2-(ethylimino)-N-[1-(furan-2-yl)ethylidene]-1,3-thiazol-3-amine
  • InChi: 
    InChI=1S/C19H21N3O3S/c1-5-20-19-22(21-13(2)17-7-6-10-25-17)16(12-26-19)15-11-14(23-3)8-9-18(15)24-4/h6-12H,5H2,1-4H3
  • InChiKey: 
    YEOMQAMBEFCHPQ-UHFFFAOYSA-N

External links


5145260
CHEMBL2311911

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. 58

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.10 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 371.13 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.99
TPSA 59.56
RB 6
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 58 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.3474 Lusutrombopag DB13125
0.3463 Abafungin DB06395
0.3360 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.3309 Tetomilast DB05298
0.3174 Faldaprevir DB11808
0.3123 Vedroprevir DB12037
0.3118 BMS-986141 DB14942
0.3080 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde DB07832
0.3066 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.3060 Ciluprevir DB05868
0.2935 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol DB02848
0.2889 GS-9256 DB12876
0.2877 PF-05089771 DB14856
0.2852 Quinfamide DB12780
0.2842 Acotiamide DB12482