iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1880

Identifiers

  • Canonical SMILES: 
    Cn1cc(-c2cc(ccc2Oc2ccc(F)cc2F)S(C)(=O)=O)c2cc[nH]c(=O)c12
  • IUPAC name: 
    3-[2-(2,4-difluorophenoxy)-5-methanesulfonylphenyl]-1-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
  • InChi: 
    InChI=1S/C21H16F2N2O4S/c1-25-11-16(14-7-8-24-21(26)20(14)25)15-10-13(30(2,27)28)4-6-18(15)29-19-5-3-12(22)9-17(19)23/h3-11H,1-2H3,(H,24,26)
  • InChiKey: 
    JGGBFOUTSJEGRT-UHFFFAOYSA-N

External links


78319129
CHEMBL4088466

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. 38

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.01 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 430.08 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.82
TPSA 77.40
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 2 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2017.02.057 38 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.01
10.1016/j.bmcl.2017.02.057 38 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.96
10.1016/j.bmcl.2017.02.057 38 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.82
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
10.1016/j.bmcl.2017.02.057 38 Mouse PK IV IV 3.00 None yes no yes no 57 150 None no
10.1016/j.bmcl.2017.02.057 38 Mouse PK PO PO 10.00 None yes yes no no 57 None None no
Ta Structure Name Drugbank ID
0.4711 Merestinib DB12381
0.4700 Ponazuril DB11452
0.4396 Dasabuvir DB09183
0.4273 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide DB06896
0.4184 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4120 TAK-901 DB12756
0.4058 Alvelestat DB11863
0.4050 Dactolisib DB11651
0.4038 Mirodenafil DB11792
0.3991 Voxtalisib DB12400
0.3977 BMS-986142 DB15291
0.3958 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol DB06898
0.3934 Cadazolid DB11847
0.3922 GSK-364735 DB13119
0.3906 BMS-986158 DB15435