iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1606

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NC1CC1
  • IUPAC name: 
    N-cyclopropyl-5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C15H18N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-5,8,13,17H,6-7H2,1-3H3
  • InChiKey: 
    DRXUCZBMTLNYCO-UHFFFAOYSA-N

External links


53054289
CHEMBL2181719

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. 5a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 306.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.12
TPSA 72.20
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 5a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 5a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 5a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 5a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 5a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.90
22136469 5a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 5a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.7626 Parecoxib DB08439
0.6567 Valdecoxib DB00580
0.4410 Sulfisoxazole DB00263
0.4308 Acetyl sulfisoxazole DB14033
0.4235 Glisoxepide DB01289
0.3861 Sulfamethoxazole DB01015
0.3857 Probenecid DB01032
0.3810 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3733 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3706 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3697 Alobresib DB14970
0.3689 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3642 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3626 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE DB07290
0.3587 AUY922 DB11881