iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1871

Identifiers

  • Canonical SMILES: 
    CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1[nH]c(C)c2c1cn[nH]c2=O
  • IUPAC name: 
    N-(3-{7-methyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-5-yl}-4-phenoxyphenyl)ethane-1-sulfonamide
  • InChi: 
    InChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)
  • InChiKey: 
    YYFWVXHZOKCWDD-UHFFFAOYSA-N

External links


135567317
CHEMBL4064625
87M

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. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.12 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.22
TPSA 112.65
RB 5
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 29 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 8.00
10.1016/j.bmcl.2017.02.057 29 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 7.28
10.1016/j.bmcl.2017.02.057 29 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 7.12
Ta Structure Name Drugbank ID
0.4335 Dasabuvir DB09183
0.3923 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3920 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.3864 Surufatinib DB15106
0.3830 CRA_10433 DB03173
0.3784 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.3778 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.3769 CRA_10991 DB01771
0.3722 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.3680 Omipalisib DB12703
0.3653 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.3650 Lodenafil carbonate DB11927
0.3644 Tepotinib DB15133
0.3641 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.3641 ABT-072 DB15156