iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1816

Identifiers

  • Canonical SMILES: 
    CCOC(=O)c1cc(OCC)cc(c1)-c1c(C)noc1C
  • IUPAC name: 
    ethyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoate
  • InChi: 
    InChI=1S/C16H19NO4/c1-5-19-14-8-12(15-10(3)17-21-11(15)4)7-13(9-14)16(18)20-6-2/h7-9H,5-6H2,1-4H3
  • InChiKey: 
    JIXMVLQGJGPIIG-UHFFFAOYSA-N

External links


54757751
CHEMBL1828983

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. 4a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.48 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 289.13 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 2.88
TPSA 61.56
RB 6
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 4a CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.11
10.1021/jm200640v 4a CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD2 pIC50 (half maximal inhibitory concentration, -log10) 5.48
10.1021/jm200640v 4a CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 4.31
Ta Structure Name Drugbank ID
0.4733 Valdecoxib DB00580
0.4712 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.4488 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4328 Alobresib DB14970
0.4233 5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid DB02014
0.4186 Parecoxib DB08439
0.4178 AUY922 DB11881
0.4150 PX-102 DB15416
0.4148 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3791 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole DB08720
0.3770 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole DB08726
0.3763 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3730 Methyl vanillate DB08711
0.3710 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole DB08724
0.3690 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole DB08727