iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 974

Identifiers

  • Canonical SMILES: 
    CC(C)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
  • IUPAC name: 
    (4-phenoxyphenyl)-(2,3,4-trihydroxy-5-propan-2-ylphenyl)methanone
  • InChi: 
    InChI=1S/C22H20O5/c1-13(2)17-12-18(21(25)22(26)20(17)24)19(23)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13,24-26H,1-2H3
  • InChiKey: 
    BPCUAEBLJFPRKL-UHFFFAOYSA-N

External links


24800648
CHEMBL270268
23326055

External search

Bibliography (1)

Publication Name
Tang G, Nikolovska-Coleska Z, Qiu S, Yang CY, Guo J, Wang S. . Acylpyrogallols as inhibitors of antiapoptotic Bcl-2 proteins. Journal of medicinal chemistry. 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 364.13 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 5.92
TPSA 86.99
RB 5
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
18237106 6 BCL2
P10415
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.47
18237106 6 MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.51
Ta Structure Name Drugbank ID
0.7385 Oxybenzone DB01428
0.7273 Dioxybenzone DB11221
0.6456 Emodin DB07715
0.6338 Hypericin DB13014
0.6176 Apocynin DB12618
0.5974 Quinalizarin DB08660
0.5750 GC-24 DB03788
0.5682 Fluorescin DB07764
0.5625 Sobetirome DB07425
0.5625 4,4'-Dihydroxybenzophenone DB07635
0.5579 LY-2300559 DB13016
0.5526 Dantron DB04816
0.5469 2,2-bis(4-hydroxy-3-tert-butylphenyl)propane DB13008
0.5402 Rheinanthrone DB13175
0.5395 Anthralin DB11157