iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1818

Identifiers

  • Canonical SMILES: 
    CCOc1cc(cc(c1)-c1c(C)noc1C)C(C)=O
  • IUPAC name: 
    1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethan-1-one
  • InChi: 
    InChI=1S/C15H17NO3/c1-5-18-14-7-12(10(3)17)6-13(8-14)15-9(2)16-19-11(15)4/h6-8H,5H2,1-4H3
  • InChiKey: 
    MFVHCTKKQRFPQC-UHFFFAOYSA-N

External links


54757752
CHEMBL1828985

External search

Bibliography (1)

Publication Name
Hewings David S., Wang Minghua, Philpott Martin, Fedorov Oleg, Uttarkar Sagar, Filippakopoulos Panagis, Picaud Sarah, Vuppusetty Chaitanya, Marsden Brian, Knapp Stefan, Conway Stuart J., Heightman Tom D.. . 3,5-Dimethylisoxazoles Act As Acetyl-lysine-mimetic Bromodomain Ligands Journal of Medicinal Chemistry. 4c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.64 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 259.12 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 2.07
TPSA 52.33
RB 4
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm200640v 4c CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.12
10.1021/jm200640v 4c CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD2 pIC50 (half maximal inhibitory concentration, -log10) 5.64
10.1021/jm200640v 4c CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.5000 Valdecoxib DB00580
0.4483 AUY922 DB11881
0.4478 Parecoxib DB08439
0.4450 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4433 Alobresib DB14970
0.4398 PX-102 DB15416
0.4219 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.4091 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.4038 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3876 Iloperidone DB04946
0.3795 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL DB08713
0.3737 5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid DB02014
0.3702 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid DB02840
0.3681 CCT-018159 DB07594
0.3678 (E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol DB07840