iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1854

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(cc1C(N)=O)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
  • IUPAC name: 
    5-(5-methanesulfonamido-2-phenoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
  • InChi: 
    InChI=1S/C19H19N3O4S/c1-12-15(19(20)23)11-17(21-12)16-10-13(22-27(2,24)25)8-9-18(16)26-14-6-4-3-5-7-14/h3-11,21-22H,1-2H3,(H2,20,23)
  • InChiKey: 
    ZZTOGTBTPJGXNS-UHFFFAOYSA-N

External links


90415492
CHEMBL4060309

External search

Bibliography (1)

Publication Name
Hasvold Lisa A., Sheppard George S., Wang Le, Fidanze Steven D., Liu Dachun, Pratt John K., Mantei Robert A., Wada Carol K., Hubbard Robbert, Shen Yu, Lin Xiaoyu, Huang Xiaoli, Warder Scott E., Wilcox Denise, Li Leiming, Buchanan F. Greg, Smithee Lauren, Albert Daniel H., Magoc Terrance J., Park Chang H., Petros Andrew M., Panchal Sanjay C., Sun Chaohong, Kovar Peter, Soni Nirupama B., Elmore Steven W., Kati Warren M., McDaniel Keith F.. . Methylpyrrole inhibitors of BET bromodomains Bioorganic & Medicinal Chemistry Letters. 12

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 385.11 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 1.54
TPSA 114.28
RB 5
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 1 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2017.02.057 12 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.55
10.1016/j.bmcl.2017.02.057 12 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.00
10.1016/j.bmcl.2017.02.057 12 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.85
Ta Structure Name Drugbank ID
0.4700 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4444 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4438 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4383 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4337 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.4246 Apricoxib DB12378
0.4231 Esaxerenone DB15207
0.4154 Pavinetant DB11692
0.4133 Dasabuvir DB09183
0.4103 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4085 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4064 Losmapimod DB12270
0.4059 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide DB03509
0.4053 Atorvastatin DB01076
0.4052 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031