iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1819

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-ol
  • InChi: 
    InChI=1S/C15H19NO3/c1-5-18-14-7-12(10(3)17)6-13(8-14)15-9(2)16-19-11(15)4/h6-8,10,17H,5H2,1-4H3
  • InChiKey: 
    AONNGYBECNOVTK-UHFFFAOYSA-N

External links


54669868
CHEMBL1828986
ODR

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. 4d

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 1

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.80 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 261.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 2.16
TPSA 55.49
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 1
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm200640v 4d CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.32
10.1021/jm200640v 4d CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD2 pIC50 (half maximal inhibitory concentration, -log10) 5.80
10.1021/jm200640v 4d CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 4.55
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
10.1021/jm200640v 4d MTT assay HeLa 10.000 no
Ta Structure Name Drugbank ID
0.5071 Valdecoxib DB00580
0.4479 Alobresib DB14970
0.4444 Parecoxib DB08439
0.4384 AUY922 DB11881
0.4350 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4293 PX-102 DB15416
0.4220 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.4115 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.3944 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3771 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole DB08720
0.3758 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL DB08713
0.3750 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL DB08714
0.3750 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole DB08726
0.3727 CCT-018159 DB07594
0.3687 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole DB08724