iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1637

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)N1CCNCC1
  • IUPAC name: 
    1-[5-(dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonyl]piperazine
  • InChi: 
    InChI=1S/C16H21N3O3S/c1-11-4-5-14(16-12(2)18-22-13(16)3)10-15(11)23(20,21)19-8-6-17-7-9-19/h4-5,10,17H,6-9H2,1-3H3
  • InChiKey: 
    HYOQSAJMQNECHX-UHFFFAOYSA-N

External links


56950562
CHEMBL2181707

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. 27b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 335.13 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 1.35
TPSA 75.44
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 27b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.80
22136469 27b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 27b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.80
22136469 27b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.50
Ta Structure Name Drugbank ID
0.6689 Parecoxib DB08439
0.6241 Valdecoxib DB00580
0.4229 Glisoxepide DB01289
0.4144 HSD-016 DB12419
0.4142 Sulfisoxazole DB00263
0.4082 Acetyl sulfisoxazole DB14033
0.4024 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide DB07624
0.3927 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3905 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE DB07876
0.3877 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3851 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide DB08029
0.3841 5-(2-methylpiperazine-1-sulfonyl)isoquinoline DB07996
0.3810 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.3780 Sulfamethoxazole DB01015
0.3750 KD3010 DB05188