iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1640

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NC1CCNCC1
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-yl)benzenesulfonamide
  • InChi: 
    InChI=1S/C17H23N3O3S/c1-11-4-5-14(17-12(2)19-23-13(17)3)10-16(11)24(21,22)20-15-6-8-18-9-7-15/h4-5,10,15,18,20H,6-9H2,1-3H3
  • InChiKey: 
    JJMLGJLFFAUARR-UHFFFAOYSA-N

External links


56950564
CHEMBL2181711

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. 29a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
4 1 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 349.15 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 0.84
TPSA 84.23
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 4 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 29a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.70
22136469 29a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 29a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.80
22136469 29a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.60
22136469 29a BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.6883 Parecoxib DB08439
0.5906 Valdecoxib DB00580
0.4483 Glisoxepide DB01289
0.4171 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.4156 SB-269970 DB13988
0.4112 (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide DB04244
0.4059 Acetyl sulfisoxazole DB14033
0.4046 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE DB07876
0.4034 Sulfisoxazole DB00263
0.3964 N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide DB07505
0.3772 Tolazamide DB00839
0.3750 Probenecid DB01032
0.3728 Gliclazide DB01120
0.3713 N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE DB08223
0.3712 INO-1001 DB05549