iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1639

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
  • IUPAC name: 
    4-[5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonyl]morpholine
  • InChi: 
    InChI=1S/C16H20N2O4S/c1-11-4-5-14(16-12(2)17-22-13(16)3)10-15(11)23(19,20)18-6-8-21-9-7-18/h4-5,10H,6-9H2,1-3H3
  • InChiKey: 
    MLINPHLNCWOFRX-UHFFFAOYSA-N

External links


53054322
CHEMBL2181709

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. 28b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 336.11 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 1.66
TPSA 72.64
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 6 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 28b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 28b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 28b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 28b BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.50
22136469 28b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 28b BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.70
22136469 28b BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.6581 Parecoxib DB08439
0.6138 Valdecoxib DB00580
0.4159 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.4104 Sulfisoxazole DB00263
0.4050 Acetyl sulfisoxazole DB14033
0.4000 AUY922 DB11881
0.3990 Glisoxepide DB01289
0.3988 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide DB08029
0.3778 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3750 Sulfamethoxazole DB01015
0.3694 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3687 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3649 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.3611 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE DB07273
0.3596 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE DB07947