iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1815

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-ol
  • InChi: 
    InChI=1S/C13H15NO2/c1-8-13(10(3)16-14-8)12-6-4-5-11(7-12)9(2)15/h4-7,9,15H,1-3H3
  • InChiKey: 
    FXWIWZBTSLATJR-UHFFFAOYSA-N

External links


54757750
CHEMBL1828982
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. 3d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.38 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 217.11 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 1.97
TPSA 46.26
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 3d CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 5.01
10.1021/jm200640v 3d CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD2 pIC50 (half maximal inhibitory concentration, -log10) 5.38
10.1021/jm200640v 3d CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 4.34
Ta Structure Name Drugbank ID
0.6174 Valdecoxib DB00580
0.5256 Parecoxib DB08439
0.5150 Alobresib DB14970
0.4432 AUY922 DB11881
0.4011 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3933 PX-102 DB15416
0.3878 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3828 Isocarboxazid DB01247
0.3812 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3810 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3778 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole DB07613
0.3743 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.3430 BMS-986020 DB14948
0.3333 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole DB08720
0.3333 Leflunomide DB01097