iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1812

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccccc1
  • IUPAC name: 
    3,5-dimethyl-4-phenyl-1,2-oxazole
  • InChi: 
    InChI=1S/C11H11NO/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
  • InChiKey: 
    BHAXDAUULXCVEK-UHFFFAOYSA-N

External links


5325760
CHEMBL1828979
A9P

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. 3a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.46 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 173.08 g/mol
HBA 2
HBD 0
HBA + HBD 2
AlogP 2.32
TPSA 26.03
RB 1
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 3a CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.07
10.1021/jm200640v 3a CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen BRD2 pIC50 (half maximal inhibitory concentration, -log10) 4.46
10.1021/jm200640v 3a CBP
Q92793 		H4
P62805 		Biochemical assay alphascreen CREBBP pIC50 (half maximal inhibitory concentration, -log10) 3.70
Ta Structure Name Drugbank ID
0.7000 Valdecoxib DB00580
0.5691 Parecoxib DB08439
0.4248 Isocarboxazid DB01247
0.4192 Alobresib DB14970
0.3977 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3867 AUY922 DB11881
0.3821 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole DB07613
0.3770 Leflunomide DB01097
0.3763 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3738 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL DB07236
0.3487 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3450 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.3444 Muscimol DB12458
0.3416 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3410 PX-102 DB15416