iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1861

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(cc1C(N)=O)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O
  • IUPAC name: 
    5-[2-(2,4-difluorophenoxy)-5-methanesulfonylphenyl]-2-methyl-1H-pyrrole-3-carboxamide
  • InChi: 
    InChI=1S/C19H16F2N2O4S/c1-10-13(19(22)24)9-16(23-10)14-8-12(28(2,25)26)4-6-17(14)27-18-5-3-11(20)7-15(18)21/h3-9,23H,1-2H3,(H2,22,24)
  • InChiKey: 
    HEBJGQDORMSDGL-UHFFFAOYSA-N

External links


137653121
CHEMBL4095330

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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.08 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 2.30
TPSA 102.25
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 19 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.66
10.1016/j.bmcl.2017.02.057 19 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 5.49
10.1016/j.bmcl.2017.02.057 19 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.35
Ta Structure Name Drugbank ID
0.4466 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4460 Esaxerenone DB15207
0.4175 Losmapimod DB12270
0.4167 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4163 TAK-901 DB12756
0.4124 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.4025 Atorvastatin DB01076
0.3979 Apricoxib DB12378
0.3936 Merestinib DB12381
0.3920 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.3904 Ponazuril DB11452
0.3866 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.3865 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.3840 PCI-27483 DB13000
0.3824 GSK-256066 DB12137