iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 851

Identifiers

  • Canonical SMILES: 
    CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)cc2=O
  • IUPAC name: 
    5,6,7-trihydroxy-2-methyl-8-(2-methylpropyl)chromen-4-one
  • InChi: 
    InChI=1S/C14H16O5/c1-6(2)4-8-11(16)13(18)12(17)10-9(15)5-7(3)19-14(8)10/h5-6,16-18H,4H2,1-3H3
  • InChiKey: 
    ADNKLAAIRXDEOP-UHFFFAOYSA-N

External links


16735541
CHEMBL226678
20567018

External search

Bibliography (1)

Publication Name
Tang G, Ding K, Nikolovska-Coleska Z, Yang CY, Qiu S, Shangary S, Wang R, Guo J, Gao W, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Wang S. . Structure-based design of flavonoid compounds as a new class of small-molecule inhibitors of the anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 264.10 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.30
TPSA 86.99
RB 2
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
17552510 2 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.14
17552510 2 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.77
Ta Structure Name Drugbank ID
0.5694 Icaritin DB12672
0.5603 Phenprocoumon DB00946
0.5574 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE DB08663
0.5570 Alvocidib DB03496
0.5537 Hispidulin DB14008
0.5536 Chrysin DB15581
0.5526 Apigenin DB07352
0.5508 Tricetin DB08230
0.5508 Luteolin DB15584
0.5447 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE DB08662
0.5323 Diosmetin DB11259
0.5285 Kaempherol DB01852
0.5234 Quercetin DB04216
0.5234 Myricetin DB02375
0.5214 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN DB07908