iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1644

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1cccc(c1)S(=O)(=O)NC1CC1
  • IUPAC name: 
    N-cyclopropyl-3-(dimethyl-1,2-oxazol-4-yl)benzenesulfonamide
  • InChi: 
    InChI=1S/C14H16N2O3S/c1-9-14(10(2)19-15-9)11-4-3-5-13(8-11)20(17,18)16-12-6-7-12/h3-5,8,12,16H,6-7H2,1-2H3
  • InChiKey: 
    NKCXFZUAZYBPGA-UHFFFAOYSA-N

External links


56950289
CHEMBL2181715

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. 31

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 0 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 292.09 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 1.61
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 31 BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 31 BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 31 BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 31 BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 31 BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 31 BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
Ta Structure Name Drugbank ID
0.7778 Parecoxib DB08439
0.6822 Valdecoxib DB00580
0.4551 Sulfisoxazole DB00263
0.4348 Acetyl sulfisoxazole DB14033
0.4271 Glisoxepide DB01289
0.3944 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3897 Probenecid DB01032
0.3896 Sulfamethoxazole DB01015
0.3767 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.3720 Alobresib DB14970
0.3653 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE DB07290
0.3643 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide DB07920
0.3636 N-Butyl-Benzenesulfonamide DB02055
0.3628 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3556 HSD-016 DB12419