iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1870

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cn[nH]c(=O)c12
  • IUPAC name: 
    N-(3-{7-methyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-5-yl}-4-phenoxyphenyl)methanesulfonamide
  • InChi: 
    InChI=1S/C20H18N4O4S/c1-12-18-16(11-21-23-20(18)25)19(22-12)15-10-13(24-29(2,26)27)8-9-17(15)28-14-6-4-3-5-7-14/h3-11,22,24H,1-2H3,(H,23,25)
  • InChiKey: 
    LPQIHHHQRDWFRN-UHFFFAOYSA-N

External links


136387525
CHEMBL4086135
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. 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 410.10 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 1.71
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 28 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.52
10.1016/j.bmcl.2017.02.057 28 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 7.23
10.1016/j.bmcl.2017.02.057 28 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.74
Ta Structure Name Drugbank ID
0.4467 Dasabuvir DB09183
0.4042 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4039 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3956 CRA_10433 DB03173
0.3911 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.3908 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.3886 CRA_10991 DB01771
0.3851 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.3789 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.3750 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.3744 ABT-072 DB15156
0.3739 Tepotinib DB15133
0.3738 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL DB07213
0.3737 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE DB06856
0.3717 Omipalisib DB12703