iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1614

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1S(=O)(=O)Nc1ccccc1Cl)-c1c(C)noc1C
  • IUPAC name: 
    N-(2-chlorophenyl)-5-(dimethyl-1,2-oxazol-4-yl)-2-methoxybenzenesulfonamide
  • InChi: 
    InChI=1S/C18H17ClN2O4S/c1-11-18(12(2)25-20-11)13-8-9-16(24-3)17(10-13)26(22,23)21-15-7-5-4-6-14(15)19/h4-10,21H,1-3H3
  • InChiKey: 
    QQHAEBNIGSWFDN-UHFFFAOYSA-N

External links


53054236
CHEMBL2181727

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. 9b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 392.06 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.25
TPSA 81.43
RB 4
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 9b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 9b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 9b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.10
22136469 9b BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 9b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 9b BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.5333 Valdecoxib DB00580
0.5249 Parecoxib DB08439
0.4530 Sulfisoxazole DB00263
0.4242 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4045 Sulfamethoxazole DB01015
0.4019 Acetyl sulfisoxazole DB14033
0.3837 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3649 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3636 Vercirnon DB15250
0.3614 Basmisanil DB11877
0.3613 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.3610 LY-295501 DB12574
0.3578 Omipalisib DB12703
0.3578 PX-102 DB15416
0.3568 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID DB07309