iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1785

Identifiers

  • Canonical SMILES: 
    Brc1cn[nH]c1-c1ccccc1
  • IUPAC name: 
    4-bromo-5-phenyl-1H-pyrazole
  • InChi: 
    InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
  • InChiKey: 
    ZJFUSLGMGSYTRY-UHFFFAOYSA-N

External links


5324572

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.52 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 221.98 g/mol
HBA 2
HBD 1
HBA + HBD 3
AlogP 2.61
TPSA 28.68
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 3 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 3.52
Ta Structure Name Drugbank ID
0.5658 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL DB08048
0.5584 3-(4-nitrophenyl)-1H-pyrazole DB08695
0.5526 3-pyridin-4-yl-1H-indazole DB08113
0.5000 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE DB07829
0.5000 anle138b DB13927
0.4832 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol DB08356
0.4381 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole DB03490
0.4369 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE DB08061
0.4333 Biphenyl-2,3-Diol DB02923
0.4219 3,5-dibromobiphenyl-4-ol DB08102
0.4177 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE DB08070
0.4091 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL DB08045
0.4057 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID DB04800
0.4054 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline DB03921
0.4020 Zardaverine DB02918