iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1708

Identifiers

  • Canonical SMILES: 
    Oc1ccc(C=NN2CCN(CC2)c2ccccc2)cc1O
  • IUPAC name: 
    4-[(E)-N-(4-phenylpiperazin-1-yl)carboximidoyl]benzene-1,2-diol
  • InChi: 
    InChI=1S/C17H19N3O2/c21-16-7-6-14(12-17(16)22)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12-13,21-22H,8-11H2
  • InChiKey: 
    SVDSQTDJNMFDDT-UHFFFAOYSA-N

External links


761597
CHEMBL2094513

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. 54

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.80 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 297.15 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.70
TPSA 59.30
RB 3
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 54 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.4741 PAC-1 DB13048
0.4632 Amithiozone DB12829
0.4516 J147 DB13957
0.4206 Phentolamine DB00692
0.4066 Lidocaine DB00281
0.4000 N-[4-(benzyloxy)phenyl]glycinamide DB07099
0.3977 Levodropropizine DB12472
0.3977 Dropropizine DB13785
0.3860 Mepyramine DB06691
0.3860 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.3854 Histapyrrodine DB13479
0.3796 Naftopidil DB12092
0.3776 Prilocaine DB00750
0.3772 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.3762 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE DB07212