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Compound Detail

CHEMBL296407

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

Basic Information

ChEMBL ID CHEMBL296407
Phase Preclinical
Structure Type MOL
InChI Key USOXQZNJFMKTKJ-XVNBXDOJSA-N
3
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
0.49
ALogP
4
HBA
3
HBD
107.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H8N2O3
MW 204.19
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.21

Activity Summary

IC50 16 meas. best 5.4
Ki 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 5.46 5.46 3500.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.4 5.097 4000.0 10
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.19 5.19 6400.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.16 4.785 7000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 3500.0 nM 5.46 Inhibitory concentration of EGF dependent autophosphorylation of epidermal growt... 2552117
Epidermal growth factor receptor IC50 = 4000.0 nM 5.4 Inhibition of Epidermal growth factor receptor -
Epidermal growth factor receptor IC50 = 4466.84 nM 5.35 Inhibitory activity against epidermal growth factor receptor (EGFR) 14561085
Epidermal growth factor receptor IC50 = 4500.0 nM 5.35 In vitro inhibition of HER1 autophosphorylation. 1676428
Epidermal growth factor receptor IC50 = 4500.0 nM 5.35 Inhibitory activity of compound against Epidermal growth factor receptor autopho... 8960549
Receptor tyrosine-protein kinase erbB-2 IC50 = 6456.54 nM 5.19 Inhibitory activity tested against protein kinase HER-2 14561085
Receptor tyrosine-protein kinase erbB-2 IC50 = 6400.0 nM 5.19 In vitro inhibition of ERBB2 receptor kinase autophosphorylation. 1676428
Tyrosine-protein kinase Lck IC50 = 7000.0 nM 5.16 Inhibition of p56 lck tyrosine kinase -
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibitory concentration of EGF dependent autophosphorylation of epidermal growt... 2552117
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exo... 8960549
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of polyGAT phosphorylation 1676428
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of EGFR in human A431 cells 1479375
Epidermal growth factor receptor IC50 = 15000.0 nM 4.82 Inhibition of HER14 (human EGFR overexpressing) cell proliferation. 1676428
Epidermal growth factor receptor IC50 = 20000.0 nM 4.7 Inhibition of epidermal growth factor receptor (EGFR) -
Tyrosine-protein kinase Lck IC50 = 22000.0 nM 4.66 Inhibition of Lck kinase 8027985
Tyrosine-protein kinase Lck IC50 = 22000.0 nM 4.66 Ability to inhibit autophosphorylation of immunopurified p56Ick 8474097
Tyrosine-protein kinase Lck IC50 = 22000.0 nM 4.66 Ability to inhibit autophosphorylation of immunopurified p56Ick 8474097

Literature References

PubMed DOI Target Context # Activities
1676428 10.1021/jm00110a022 Epidermal growth factor receptor 3
26631438 10.1016/j.bmc.2015.11.015 Tyrosinase 3
26631438 10.1016/j.bmc.2015.11.015 ADMET 3
28051863 10.1021/acs.jmedchem.6b01285 Mus musculus 3
8960549 10.1021/jm960225d Epidermal growth factor receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
8474097 10.1021/jm00056a001 Tyrosine-protein kinase Lck 2
2552117 10.1021/jm00130a020 Epidermal growth factor receptor 2
22094280 10.1016/j.bmc.2011.10.061 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
7473544 10.1021/jm00021a006 Human immunodeficiency virus type 1 integrase 1
14561085 10.1021/jm030065n Receptor tyrosine-protein kinase erbB-2 1
8027985 10.1021/jm00039a016 Tyrosine-protein kinase Lck 1
1479375 10.1021/np50089a001 Epidermal growth factor receptor 1
17360676 10.1073/pnas.0611681104 Dengue virus 1
17724020 10.1074/jbc.m705456200 Catechol O-methyltransferase 1
16302817 10.1021/jm040208l Dynamin-1 1
1676428 10.1021/jm00110a022 NIH3T3 1
1676428 10.1021/jm00110a022 Receptor tyrosine-protein kinase erbB-2 1
- 10.1016/S0960-894X(00)80473-4 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine