iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1709

Identifiers

  • Canonical SMILES: 
    COc1ccccc1N1CCN(CC1)N=Cc1ccc(Cl)c(c1)N(=O)=O
  • IUPAC name: 
    (NE)-N-[(4-chloro-3-nitrophenyl)methylidene]-4-(2-methoxyphenyl)piperazin-1-amine
  • InChi: 
    InChI=1S/C18H19ClN4O3/c1-26-18-5-3-2-4-16(18)21-8-10-22(11-9-21)20-13-14-6-7-15(19)17(12-14)23(24)25/h2-7,12-13H,8-11H2,1H3
  • InChiKey: 
    PDICYFOXVGFINZ-UHFFFAOYSA-N

External links


1369071

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. 55

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.68 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 374.11 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 3.69
TPSA 73.89
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 55 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.68
Ta Structure Name Drugbank ID
0.4194 Naftopidil DB12092
0.4032 Eltoprazine DB12883
0.3986 J147 DB13957
0.3957 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE DB08017
0.3944 PAC-1 DB13048
0.3802 N-[4-(benzyloxy)phenyl]glycinamide DB07099
0.3679 m-Chlorophenylpiperazine DB12110
0.3662 Fluanisone DB13665
0.3607 Amithiozone DB12829
0.3603 Mepyramine DB06691
0.3554 Urapidil DB12661
0.3518 Brilaroxazine DB09226
0.3517 Ranolazine DB00243
0.3508 Chloropyramine DB08800
0.3475 Mepiprazole DB09197