iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1694

Identifiers

  • Canonical SMILES: 
    Cc1nnc(NN)c2c3ccccc3[nH]c12
  • IUPAC name: 
    1-hydrazinyl-4-methyl-5H-pyridazino[4,5-b]indole
  • InChi: 
    InChI=1S/C11H11N5/c1-6-10-9(11(14-12)16-15-6)7-4-2-3-5-8(7)13-10/h2-5,13H,12H2,1H3,(H,14,16)
  • InChiKey: 
    DEKPGHJYVZOHKE-UHFFFAOYSA-N

External links


71596892
CHEMBL2311885

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. 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.30 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 213.10 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 1.01
TPSA 79.62
RB 1
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 30 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5238 Harmine DB07919
0.5229 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine DB06932
0.4947 Hydralazine DB01275
0.4748 Dihydralazine DB12945
0.4667 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE DB07158
0.4609 Hydracarbazine DB09243
0.4531 Intoplicine DB12868
0.4476 5-phenyl-1H-indazol-3-amine DB07161
0.4250 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE DB07794
0.4207 Vatalanib DB04879
0.4138 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine DB07300
0.4070 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol DB08004
0.4050 Dipropyl-4-hydroxytryptamine DB13990
0.3986 TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL DB08646
0.3982 Serotonin DB08839