iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1707

Identifiers

  • Canonical SMILES: 
    CC(=N/N1CCN(Cc2ccccc2Cl)CC1)c1ccc(cc1)N(=O)=O
  • IUPAC name: 
    (NE)-4-[(2-chlorophenyl)methyl]-N-[1-(4-nitrophenyl)ethylidene]piperazin-1-amine
  • InChi: 
    InChI=1S/C19H21ClN4O2/c1-15(16-6-8-18(9-7-16)24(25)26)21-23-12-10-22(11-13-23)14-17-4-2-3-5-19(17)20/h2-9H,10-14H2,1H3
  • InChiKey: 
    GKDCYDHTHCBRLI-UHFFFAOYSA-N

External links


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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. 51

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.72 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 372.14 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 3.53
TPSA 64.66
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 51 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.72
Ta Structure Name Drugbank ID
0.5372 PAC-1 DB13048
0.5000 Buclizine DB00354
0.4792 Chlorcyclizine DB08936
0.4600 Meclizine DB00737
0.4356 Ambenonium DB01122
0.4324 Hydroxyzine DB00557
0.4298 Chlorbenzoxamine DB13788
0.4206 Declopramide DB06421
0.4194 Cyclizine DB01176
0.4078 Clobenzorex DB13561
0.4068 Levocetirizine DB06282
0.4068 Cetirizine DB00341
0.3806 Oxatomide DB12877
0.3772 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline DB08550
0.3772 Moclobemide DB01171