iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1872

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cn[nH]c(=O)c12
  • IUPAC name: 
    N-[4-(2,4-difluorophenoxy)-3-{7-methyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-5-yl}phenyl]methanesulfonamide
  • InChi: 
    InChI=1S/C20H16F2N4O4S/c1-10-18-14(9-23-25-20(18)27)19(24-10)13-8-12(26-31(2,28)29)4-6-16(13)30-17-5-3-11(21)7-15(17)22/h3-9,24,26H,1-2H3,(H,25,27)
  • InChiKey: 
    CWVAUKGWAKGWBJ-UHFFFAOYSA-N

External links


136387543
CHEMBL4074813

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. 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.09 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.00
TPSA 112.65
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 30 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.80
10.1016/j.bmcl.2017.02.057 30 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 7.04
10.1016/j.bmcl.2017.02.057 30 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.55
Ta Structure Name Drugbank ID
0.4354 Dasabuvir DB09183
0.4094 Merestinib DB12381
0.4009 Omipalisib DB12703
0.3932 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE DB06856
0.3889 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3884 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.3874 AG-24322 DB13035
0.3786 Lorecivivint DB14883
0.3774 Encorafenib DB11718
0.3744 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.3690 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.3679 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.3678 Tepotinib DB15133
0.3670 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.3655 CRA_10433 DB03173