iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1862

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
  • IUPAC name: 
    N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)phenyl]methanesulfonamide
  • InChi: 
    InChI=1S/C22H20F2N2O4S/c1-12-21-15(4-3-5-18(21)27)22(25-12)16-11-14(26-31(2,28)29)7-9-19(16)30-20-8-6-13(23)10-17(20)24/h6-11,25-26H,3-5H2,1-2H3
  • InChiKey: 
    PLXPCRHHULAZDG-UHFFFAOYSA-N

External links


71812037
CHEMBL4097227

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.29
TPSA 88.26
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 20 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.01
10.1016/j.bmcl.2017.02.057 20 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.60
10.1016/j.bmcl.2017.02.057 20 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 7.12
Ta Structure Name Drugbank ID
0.4858 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4240 Birinapant DB11782
0.4174 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID DB07570
0.4147 AKI-001 DB07266
0.4140 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.4118 Atorvastatin DB01076
0.4116 Beclabuvir DB12225
0.4026 Rucaparib DB12332
0.3974 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.3973 Molindone DB01618
0.3932 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide DB07000
0.3900 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.3899 Mirodenafil DB11792
0.3836 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991
0.3835 Pyrroloquinoline Quinone DB03205