iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1863

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(c2CCCC(=O)c12)-c1cc(ccc1Oc1ccc(F)cc1F)S(C)(=O)=O
  • IUPAC name: 
    1-[2-(2,4-difluorophenoxy)-5-methanesulfonylphenyl]-3-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-one
  • InChi: 
    InChI=1S/C22H19F2NO4S/c1-12-21-15(4-3-5-18(21)26)22(25-12)16-11-14(30(2,27)28)7-9-19(16)29-20-8-6-13(23)10-17(20)24/h6-11,25H,3-5H2,1-2H3
  • InChiKey: 
    RFRKNJZNTDDXFX-UHFFFAOYSA-N

External links


137651043
CHEMBL4079208

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.10 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 3.75
TPSA 76.23
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 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 21 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.34
10.1016/j.bmcl.2017.02.057 21 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.24
10.1016/j.bmcl.2017.02.057 21 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 5.85
Ta Structure Name Drugbank ID
0.4520 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4080 Birinapant DB11782
0.4066 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID DB07570
0.4059 Mirodenafil DB11792
0.4047 AKI-001 DB07266
0.4046 Molindone DB01618
0.4016 Atorvastatin DB01076
0.3971 Beclabuvir DB12225
0.3954 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.3863 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.3850 Rucaparib DB12332
0.3760 Esaxerenone DB15207
0.3750 Saroglitazar DB13115
0.3734 Cilansetron DB04885
0.3716 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991