iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1884

Identifiers

  • Common name: CBP007
  • Canonical SMILES: 
    COC(=O)c1ccc2[nH]c(=O)oc2c1
  • IUPAC name: 
    methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
  • InChi: 
    InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
  • InChiKey: 
    FUJBKRLYHYJMNF-UHFFFAOYSA-N

External links


12564532
CHEMBL4087272
4I8

External search

Bibliography (1)

Publication Name
Spiliotopoulos Dimitrios, Zhu Jian, Wamhoff Eike-Christian, Deerain Nicholas, Marchand Jean-Rémy, Aretz Jonas, Rademacher Christoph, Caflisch Amedeo. . Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain Bioorganic & Medicinal Chemistry Letters. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 193.04 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 1.34
TPSA 64.63
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
10.1016/j.bmcl.2017.04.001 3 CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 3.34
10.1016/j.bmcl.2017.04.001 3 CBP
Q92793 		H4
P62805 		Biochemical assay BROMOSCAN pKd (dissociation constant, -log10) 4.07
Ta Structure Name Drugbank ID
0.5725 Tafamidis DB11644
0.5639 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID DB06907
0.5333 Chlorzoxazone DB00356
0.4953 Isatoic anhydride DB11593
0.4546 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE DB08207
0.4496 Pardoprunox DB12061
0.4392 Bifeprunox DB04888
0.4392 Amlexanox DB01025
0.4231 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL DB08205
0.4198 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL DB07009
0.4122 Benoxaprofen DB04812
0.4094 Flunoxaprofen DB13317
0.4057 Brensocatib DB15638
0.4015 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL DB08206
0.3975 Radiprodil DB12260