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Compound Detail

CHEMBL293749

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N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293749
Phase Preclinical
Structure Type MOL
InChI Key ZZQHNBGRWRQWFI-XNTDXEJSSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.36
ALogP
4
HBA
3
HBD
93.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3
MW 308.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.29

Activity Summary

IC50 8 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.21 6.0967 616.6 3
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5360.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 4.64 4.64 22908.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 616.6 nM 6.21 Inhibitory activity against epidermal growth factor receptor (EGFR) 14561085
Epidermal growth factor receptor IC50 = 900.0 nM 6.05 Inhibition of EGFR in human A431 cells 1479375
Epidermal growth factor receptor IC50 = 930.0 nM 6.03 Inhibition of polyGAT phosphorylation 1676428
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 1700.0 nM 5.77 Antagonistic activity against N-methyl-D-aspartate glutamate receptor 1/2B. 10464027
Unchecked IC50 = 5360.0 nM 5.27 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 22908.68 nM 4.64 Inhibitory activity tested against protein kinase HER-2 14561085
Receptor tyrosine-protein kinase erbB-2 IC50 = 23000.0 nM 4.64 Inhibition of ERBB2 receptor autophosphorylation 10464027
Receptor tyrosine-protein kinase erbB-2 IC50 = 23000.0 nM 4.64 In vitro inhibition of ERBB2 receptor kinase autophosphorylation. 1676428

Literature References

PubMed DOI Target Context # Activities
1676428 10.1021/jm00110a022 Epidermal growth factor receptor 2
14561085 10.1021/jm030065n Epidermal growth factor receptor 1
14561085 10.1021/jm030065n Receptor tyrosine-protein kinase erbB-2 1
10464027 10.1021/jm990199u Glutamate NMDA receptor; Grin1/Grin2a 1
10464027 10.1021/jm990199u Glutamate NMDA receptor; Grin1/Grin2b 1
10464027 10.1021/jm990199u Glutamate NMDA receptor; Grin1/Grin2c 1
10464027 10.1021/jm990199u Epidermal growth factor receptor 1
10464027 10.1021/jm990199u Receptor tyrosine-protein kinase erbB-2 1
1676428 10.1021/jm00110a022 Receptor tyrosine-protein kinase erbB-2 1
1479375 10.1021/np50089a001 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine