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Compound Detail

CHEMBL56731

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N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56731
Phase Preclinical
Structure Type MOL
InChI Key HKHOVJYOELRGMV-XYOKQWHBSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
2.64
ALogP
4
HBA
3
HBD
93.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O3
MW 280.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 12 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.16 6.004 700.0 5
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12620.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 4.38 4.38 41686.9 3
Prothrombin
CHEMBL4471
 IC50 4.17 4.17 67900.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 700.0 nM 6.16 Inhibition of polyGAT phosphorylation 1676428
Epidermal growth factor receptor IC50 = 700.0 nM 6.16 Inhibition of EGFR in human A431 cells 1479375
Epidermal growth factor receptor IC50 = 1258.93 nM 5.9 Inhibitory activity against epidermal growth factor receptor (EGFR) 14561085
Epidermal growth factor receptor IC50 = 1250.0 nM 5.9 Inhibition of Epidermal growth factor receptor autophosphorylation 10464027
Epidermal growth factor receptor IC50 = 1250.0 nM 5.9 In vitro inhibition of HER1 autophosphorylation. 1676428
26S proteasome non-ATPase regulatory subunit 14 IC50 = 1300.0 nM 5.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Unchecked IC50 = 12620.0 nM 4.9 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 41686.94 nM 4.38 Inhibitory activity tested against protein kinase HER-2 14561085
Receptor tyrosine-protein kinase erbB-2 IC50 = 42000.0 nM 4.38 Inhibition of ERBB2 receptor autophosphorylation 10464027
Receptor tyrosine-protein kinase erbB-2 IC50 = 42000.0 nM 4.38 In vitro inhibition of ERBB2 receptor kinase autophosphorylation. 1676428
Prothrombin IC50 = 67900.0 nM 4.17 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 90000.0 nM 4.05 Antagonistic activity against N-methyl-D-aspartate glutamate receptor 1/2B. 10464027

Literature References

PubMed DOI Target Context # Activities
1676428 10.1021/jm00110a022 Epidermal growth factor receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
1479375 10.1021/np50089a001 Epidermal growth factor receptor 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit delta 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1D 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
17417631 10.1038/nchembio873 Unchecked 1
14561085 10.1021/jm030065n Epidermal growth factor receptor 1
1676428 10.1021/jm00110a022 Receptor tyrosine-protein kinase erbB-2 1
10464027 10.1021/jm990199u Receptor tyrosine-protein kinase erbB-2 1
10464027 10.1021/jm990199u Epidermal growth factor receptor 1
10464027 10.1021/jm990199u Glutamate NMDA receptor; Grin1/Grin2c 1
10464027 10.1021/jm990199u Glutamate NMDA receptor; Grin1/Grin2b 1
10464027 10.1021/jm990199u Glutamate NMDA receptor; Grin1/Grin2a 1

Data from ChEMBL 36 via Core Engine