iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1860

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(cc1C(N)=O)-c1cc(NS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
  • IUPAC name: 
    5-[2-(2,4-difluorophenoxy)-5-methanesulfonamidophenyl]-2-methyl-1H-pyrrole-3-carboxamide
  • InChi: 
    InChI=1S/C19H17F2N3O4S/c1-10-13(19(22)25)9-16(23-10)14-8-12(24-29(2,26)27)4-6-17(14)28-18-5-3-11(20)7-15(18)21/h3-9,23-24H,1-2H3,(H2,22,25)
  • InChiKey: 
    JFZJRGWCQQBHCT-UHFFFAOYSA-N

External links


137651591
CHEMBL4074891

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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 421.09 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 1.83
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 18 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.43
10.1016/j.bmcl.2017.02.057 18 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.18
10.1016/j.bmcl.2017.02.057 18 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.64
Ta Structure Name Drugbank ID
0.4563 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4528 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4352 Losmapimod DB12270
0.4188 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4170 Atorvastatin DB01076
0.4155 Esaxerenone DB15207
0.4114 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4078 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.4073 Merestinib DB12381
0.4010 Pavinetant DB11692
0.3992 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.3990 Dasabuvir DB09183
0.3938 Apricoxib DB12378
0.3907 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide DB07000
0.3894 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006