iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1458

Identifiers

  • Canonical SMILES: 
    CCOc1ccc(cc1)\N=C(/c1nnn[nH]1)c1c(O)c2ccccc2n(C)c1=O
  • IUPAC name: 
    (3Z)-3-[(4-ethoxyanilino)-(2H-tetrazol-5-yl)methylidene]-1-methylquinoline-2,4-dione
  • InChi: 
    InChI=1S/C20H18N6O3/c1-3-29-13-10-8-12(9-11-13)21-17(19-22-24-25-23-19)16-18(27)14-6-4-5-7-15(14)26(2)20(16)28/h4-11,27H,3H2,1-2H3,(H,22,23,24,25)/b21-17-
  • InChiKey: 
    LEHNSRJVCJAIDA-FXBPSFAMSA-N

External links


5435493
CHEMBL3193644
18298282

External search

Bibliography (1)

Publication Name
Christ F, Voet A, Marchand A, Nicolet S, Desimmie BA, Marchand D, Bardiot D, Van der Veken NJ, Van Remoortel B, Strelkov SV, De Maeyer M, Chaltin P, Debyser Z. . Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nature chemical biology. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.56 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 390.14 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 2.04
TPSA 116.59
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
20473303 2 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.56
Ta Structure Name Drugbank ID
0.4481 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE DB07871
0.4316 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE DB07867
0.4195 Tasquinimod DB05861
0.4136 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE DB07864
0.4093 Harmaline DB13875
0.4058 Paquinimod DB13118
0.4010 Roquinimex DB11366
0.3963 CPI-1205 DB14581
0.3915 Elvitegravir DB09101
0.3886 GSK-364735 DB13119
0.3874 Oxolinic acid DB13627
0.3828 Laquinimod DB06685
0.3776 Nequinate DB11433
0.3757 Zk-806450 DB02112
0.3743 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one DB08228