iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2260

Identifiers

  • Canonical SMILES: 
    Cn1ccc2cc[nH]c2c1=O
  • IUPAC name: 
    6-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
  • InChi: 
    InChI=1S/C8H8N2O/c1-10-5-3-6-2-4-9-7(6)8(10)11/h2-5,9H,1H3
  • InChiKey: 
    ZLKWLYKVKAVOMD-UHFFFAOYSA-N

External links


638578
CHEMBL4553271
67N

External search

Bibliography (1)

Publication Name
Crawford Terry D., Tsui Vickie, Flynn E. Megan, Wang Shumei, Taylor Alexander M., Côté Alexandre, Audia James E., Beresini Maureen H., Burdick Daniel J., Cummings Richard, Dakin Les A., Duplessis Martin, Good Andrew C., Hewitt Michael C., Huang Hon-Ren, Jayaram Hariharan, Kiefer James R., Jiang Ying, Murray Jeremy, Nasveschuk Christopher G., Pardo Eneida, Poy Florence, Romero F. Anthony, Tang Yong, Wang Jian, Xu Zhaowu, Zawadzke Laura E., Zhu Xiaoyu, Albrecht Brian K., Magnuson Steven R., Bellon Steve, Cochran Andrea G.. . Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains Journal of Medicinal Chemistry. Compound 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
7 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 148.06 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 0.55
TPSA 36.10
RB 0
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 7 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(1) pIC50 (half maximal inhibitory concentration, -log10) 4.74
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD4(2) pIC50 (half maximal inhibitory concentration, -log10) 5.12
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET CBP pIC50 (half maximal inhibitory concentration, -log10) 4.93
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET BRPF1 pIC50 (half maximal inhibitory concentration, -log10) 4.27
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET BRD9 pIC50 (half maximal inhibitory concentration, -log10) 4.86
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET TAF1(1) pIC50 (half maximal inhibitory concentration, -log10) 4.63
10.1021/acs.jmedchem.6b00264 Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay Time-Resolved FRET CECR2 pIC50 (half maximal inhibitory concentration, -log10) 4.37
Ta Structure Name Drugbank ID
0.6207 1-Methyl-2-quinolone DB04580
0.5278 9-Deazahypoxanthine DB04095
0.5065 Pirfenidone DB04951
0.5000 2-Hydroxyquinoline DB04745
0.4875 9-Deazaguanine DB04356
0.4615 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One DB01754
0.4588 Hydronidone DB06299
0.4500 Euflavine DB13326
0.4314 Methaqualone DB04833
0.4304 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium DB02310
0.4268 FG-9041 DB03759
0.4210 1,10-Phenanthroline DB02365
0.4149 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE DB07158
0.4054 Cridanimod DB13674
0.4022 Imiquimod DB00724