iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1706

Identifiers

  • Canonical SMILES: 
    O=N(=O)c1ccccc1C=NN1CCN(Cc2ccccc2)CC1
  • IUPAC name: 
    (NE)-4-benzyl-N-[(2-nitrophenyl)methylidene]piperazin-1-amine
  • InChi: 
    InChI=1S/C18H20N4O2/c23-22(24)18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
  • InChiKey: 
    VKBQZSAOIDUDJG-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. 50

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.62 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 324.16 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 3.08
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 50 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.62
Ta Structure Name Drugbank ID
0.5221 PAC-1 DB13048
0.4204 Procainamide DB01035
0.4118 Plerixafor DB06809
0.4048 Cyclizine DB01176
0.3830 Buclizine DB00354
0.3818 Antazoline DB08799
0.3814 Histapyrrodine DB13479
0.3774 Tripelennamine DB00792
0.3680 Oxatomide DB12877
0.3670 Thonzylamine DB11235
0.3663 Declopramide DB06421
0.3636 Imidocarb DB11521
0.3617 Chlorcyclizine DB08936
0.3592 Amithiozone DB12829
0.3558 Amonafide DB05022