iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1699

Identifiers

  • Canonical SMILES: 
    Cc1nn(c(O)c1C=NNc1ccc(cc1)N(=O)=O)-c1ccccc1
  • IUPAC name: 
    5-methyl-4-[(1E)-[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl]-2-phenylpyrazol-3-ol
  • InChi: 
    InChI=1S/C17H15N5O3/c1-12-16(17(23)21(20-12)14-5-3-2-4-6-14)11-18-19-13-7-9-15(10-8-13)22(24)25/h2-11,19,23H,1H3
  • InChiKey: 
    KUXWLNJLTHELNO-UHFFFAOYSA-N

External links


6804940

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. 37

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 337.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.74
TPSA 108.26
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 37 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.5099 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER DB07051
0.5066 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB03183
0.4911 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB01959
0.4872 Propyphenazone DB13524
0.4783 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB04469
0.4695 1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB03807
0.4583 Antipyrine DB01435
0.4420 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID DB08790
0.4153 Lonazolac DB13432
0.4052 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile DB07291
0.4000 Aminophenazone DB01424
0.3889 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL DB07712
0.3784 Balipodect DB14774
0.3779 Acid yellow 54 free acid DB03442
0.3763 Celecoxib DB00482