iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1869

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2cn[nH]c(=O)c12
  • IUPAC name: 
    7-methyl-5-(2-phenoxyphenyl)-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one
  • InChi: 
    InChI=1S/C19H15N3O2/c1-12-17-15(11-20-22-19(17)23)18(21-12)14-9-5-6-10-16(14)24-13-7-3-2-4-8-13/h2-11,21H,1H3,(H,22,23)
  • InChiKey: 
    QCLURBBHYMMOOB-UHFFFAOYSA-N

External links


136387526
CHEMBL4102516
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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 7.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 317.12 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.34
TPSA 66.48
RB 3
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 27 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.43
10.1016/j.bmcl.2017.02.057 27 BRD4
O60885 		H4
P62805 		Cellular assay MX-1 proliferation assay MX-1 pEC50 (half maximal effective concentration, -log10) 6.74
10.1016/j.bmcl.2017.02.057 27 BRD4
O60885 		H4
P62805 		Cellular assay Luciferase reporter H1299 pEC50 (half maximal effective concentration, -log10) 6.66
Ta Structure Name Drugbank ID
0.4600 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL DB07336
0.4518 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4422 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229
0.4354 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4328 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.4268 CRA_10433 DB03173
0.4203 CRA_8696 DB03159
0.4167 CRA_10991 DB01771
0.4161 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine DB03865
0.4150 Zardaverine DB02918
0.4118 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL DB07213
0.4088 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4082 CRA_9076 DB04215
0.4077 3-pyridin-4-yl-1H-indazole DB08113
0.4067 Irdabisant DB12900