iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1787

Identifiers

  • Canonical SMILES: 
    C1Oc2ccc(cc2O1)-c1cc[nH]n1
  • IUPAC name: 
    3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole
  • InChi: 
    InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)5-7(1)8-3-4-11-12-8/h1-5H,6H2,(H,11,12)
  • InChiKey: 
    LOPAFWMOCZGHFX-UHFFFAOYSA-N

External links


1477766
Q7L

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.54 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 188.06 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 1.93
TPSA 47.14
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 5 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 3.54
Ta Structure Name Drugbank ID
0.8296 anle138b DB13927
0.5825 Zardaverine DB02918
0.5670 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol DB08356
0.5109 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL DB08048
0.5072 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid DB02840
0.4878 CCT-018159 DB07594
0.4706 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL DB08045
0.4681 3-pyridin-4-yl-1H-indazole DB08113
0.4583 3-(4-nitrophenyl)-1H-pyrazole DB08695
0.4538 CC-401 DB12432
0.4520 Biphenyl-2,3-Diol DB02923
0.4444 Macelignan DB14129
0.4409 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline DB08386
0.4380 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.4348 Tenamfetamine DB01509