iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1687

Identifiers

  • Canonical SMILES: 
    Oc1ccc(Br)cc1C=NNC(=O)c1n[nH]c2CCCCc12
  • IUPAC name: 
    N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
  • InChi: 
    InChI=1S/C15H15BrN4O2/c16-10-5-6-13(21)9(7-10)8-17-20-15(22)14-11-3-1-2-4-12(11)18-19-14/h5-8,21H,1-4H2,(H,18,19)(H,20,22)
  • InChiKey: 
    UJGFXGRNERDLJE-UHFFFAOYSA-N

External links


1097668

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.40 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 362.04 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.33
TPSA 90.37
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 14 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.4540 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.4534 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.4500 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.4444 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.4431 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.4398 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.4389 PF-05175157 DB12096
0.4350 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.4068 Olorinab DB14998
0.4000 Stanozolol DB06718
0.3787 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.3658 Surinabant DB13070
0.3626 Ibudilast DB05266
0.3610 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol DB03996
0.3586 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE DB07618