iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1638

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1S(=O)(=O)N1CCOCC1)-c1c(C)noc1C
  • IUPAC name: 
    4-[5-(dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonyl]morpholine
  • InChi: 
    InChI=1S/C16H20N2O5S/c1-11-16(12(2)23-17-11)13-4-5-14(21-3)15(10-13)24(19,20)18-6-8-22-9-7-18/h4-5,10H,6-9H2,1-3H3
  • InChiKey: 
    BMGQMFHTPSJIIW-UHFFFAOYSA-N

External links


53054238
CHEMBL2181710

External search

Bibliography (1)

Publication Name
Bamborough P, Diallo H, Goodacre JD, Gordon L, Lewis A, Seal JT, Wilson DM, Woodrow MD, Chung CW. . Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. Journal of medicinal chemistry. 28a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 1 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.50 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 352.11 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 0.99
TPSA 81.87
RB 3
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 6 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 28a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 28a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 28a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 28a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.70
22136469 28a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 28a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 28a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.6000 Parecoxib DB08439
0.5562 Valdecoxib DB00580
0.4135 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.4130 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4103 AUY922 DB11881
0.3832 Acetyl sulfisoxazole DB14033
0.3784 Glisoxepide DB01289
0.3777 Sulfisoxazole DB00263
0.3770 R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid DB04416
0.3757 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3702 Tamsulosin DB00706
0.3575 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide DB08029
0.3546 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3497 N-[(4-methoxyphenyl)sulfonyl]-D-alanine DB08599
0.3491 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE DB08213