iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1813

Identifiers

  • Canonical SMILES: 
    CC(=O)c1cccc(c1)-c1c(C)noc1C
  • IUPAC name: 
    1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethan-1-one
  • InChi: 
    InChI=1S/C13H13NO2/c1-8-13(10(3)16-14-8)12-6-4-5-11(7-12)9(2)15/h4-7H,1-3H3
  • InChiKey: 
    PQDJCPDVQWLFCE-UHFFFAOYSA-N

External links


44243549
CHEMBL1828980

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. 3b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.22 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 215.09 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 1.87
TPSA 43.10
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm200640v 3b CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.61
10.1021/jm200640v 3b CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD2 pIC50 (half maximal inhibitory concentration, -log10) 5.22
10.1021/jm200640v 3b CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 4.25
Ta Structure Name Drugbank ID
0.6068 Valdecoxib DB00580
0.5290 Parecoxib DB08439
0.5089 Alobresib DB14970
0.4540 AUY922 DB11881
0.4206 Isocarboxazid DB01247
0.4118 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4045 PX-102 DB15416
0.3980 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3855 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.3681 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3623 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole DB07613
0.3577 Leflunomide DB01097
0.3526 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3451 Florantyrone DB08975
0.3333 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL DB08713