iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1610

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NC1CCCCC1
  • IUPAC name: 
    N-cyclohexyl-5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
  • InChi: 
    InChI=1S/C18H24N2O3S/c1-12-9-10-15(18-13(2)19-23-14(18)3)11-17(12)24(21,22)20-16-7-5-4-6-8-16/h9-11,16,20H,4-8H2,1-3H3
  • InChiKey: 
    PAXZSBFZQIWSKA-UHFFFAOYSA-N

External links


53054258
CHEMBL2181723

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. 7a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 348.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 3.46
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 7a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 7a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.10
22136469 7a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 7a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 7a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.00
22136469 7a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136469 7a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.7211 Parecoxib DB08439
0.6197 Valdecoxib DB00580
0.4568 Glisoxepide DB01289
0.4201 Sulfisoxazole DB00263
0.4133 Acetyl sulfisoxazole DB14033
0.4067 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.4012 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3851 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE DB07290
0.3831 N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide DB08603
0.3786 N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide DB04513
0.3775 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID DB08640
0.3771 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE DB07273
0.3765 Tolazamide DB00839
0.3758 Sulfamethoxazole DB01015
0.3734 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide DB03031