iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1873

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2cc(ccc2Oc2ccc(F)cc2F)S(C)(=O)=O)c2cn[nH]c(=O)c12
  • IUPAC name: 
    5-[2-(2,4-difluorophenoxy)-5-methanesulfonylphenyl]-7-methyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one
  • InChi: 
    InChI=1S/C20H15F2N3O4S/c1-10-18-14(9-23-25-20(18)26)19(24-10)13-8-12(30(2,27)28)4-6-16(13)29-17-5-3-11(21)7-15(17)22/h3-9,24H,1-2H3,(H,25,26)
  • InChiKey: 
    XXDVOJXVRUJACY-UHFFFAOYSA-N

External links


136387545
CHEMBL4095264

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.11 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.08 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.46
TPSA 100.62
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 31 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.11
10.1016/j.bmcl.2017.02.057 31 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.41
10.1016/j.bmcl.2017.02.057 31 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.12
Ta Structure Name Drugbank ID
0.4015 Udenafil DB06267
0.4000 Merestinib DB12381
0.3931 Sildenafil DB00203
0.3916 Mirodenafil DB11792
0.3841 Lodenafil carbonate DB11927
0.3816 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE DB06856
0.3768 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.3761 Deracoxib DB11395
0.3712 PF-06282999 DB11683
0.3636 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.3627 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.3617 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.3577 Lorecivivint DB14883
0.3556 Tavapadon DB14899
0.3527 GW-406381 DB12009