iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1786

Identifiers

  • Canonical SMILES: 
    Nc1cc(ccc1F)-n1cnnc1
  • IUPAC name: 
    2-fluoro-5-(4H-1,2,4-triazol-4-yl)aniline
  • InChi: 
    InChI=1S/C8H7FN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
  • InChiKey: 
    WXILGCWARVMDQB-UHFFFAOYSA-N

External links


29893086

External search

Bibliography (1)

Publication Name
Wang Na, Li Fudong, Bao Hongyu, Li Jie, Wu Jihui, Ruan Ke. . NMR Fragment Screening Hit Induces Plasticity of BRD7/9 Bromodomains ChemBioChem. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.33 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 178.07 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 0.09
TPSA 56.73
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
10.1002/cbic.201600184 4 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 3.33
Ta Structure Name Drugbank ID
0.4507 Fenamole DB12506
0.4167 2-Fluoroaniline DB02403
0.3803 4-(1H-IMIDAZOL-1-YL)PHENOL DB08214
0.3654 3,5-Difluoroaniline DB03238
0.3431 Rizatriptan DB00953
0.3393 4-Fluorobenzylamine DB03243
0.3276 3-Fluoro-2-Methyl-Aniline DB01986
0.3276 1,10-Phenanthroline DB02365
0.3256 Anastrozole DB01217
0.3218 Letrozole DB01006
0.3173 CRA_1802 DB02875
0.3151 2-Amino-1H-benzimidazol-5-ol DB03729
0.3125 Ezogabine DB04953
0.3125 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole DB08470
0.3125 3h-Indole-5,6-Diol DB01811