iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1605

Identifiers

  • Canonical SMILES: 
    CC(=O)c1cc(-c2ccccn2)c2ccccn12
  • IUPAC name: 
    1-[1-(pyridin-2-yl)indolizin-3-yl]ethanone
  • InChi: 
    InChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7-3-5-9-17(14)15/h2-10H,1H3
  • InChiKey: 
    WOSGOHDUUBVSBO-UHFFFAOYSA-N

External links


54759170
CHEMBL1950956
P9I

External search

Bibliography (1)

Publication Name
Chung CW, Dean AW, Woolven JM, Bamborough P. . Fragment-based discovery of bromodomain inhibitors part 1: inhibitor binding modes and implications for lead discovery. Journal of medicinal chemistry. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 1 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 236.09 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 1.90
TPSA 34.37
RB 2
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 6 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136404 4 BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136404 4 BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136404 4 BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136404 4 BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136404 4 BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136404 4 BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.70
22136404 4 BRD4
O60885
Cellular assay LPS-stimulated IL6 production PBMC pIC50 (half maximal inhibitory concentration, -log10) 4.90
Ta Structure Name Drugbank ID
0.5878 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.5726 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.5542 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.5259 Cinchophen DB13551
0.5245 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID DB07588
0.5118 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837
0.5113 Brequinar Analog DB03480
0.5075 Brequinar DB03523
0.5041 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid DB08191
0.4845 Linsitinib DB06075
0.4839 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid DB06955
0.4741 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE DB06923
0.4730 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid DB08299
0.4713 WNT-974 DB12561
0.4701 Ridinilazole DB15308