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Compound Detail

CHEMBL407534

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O=C(O)/C=C/c1cc(CO)ccc1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407534
Phase Preclinical
Structure Type MOL
InChI Key VZNOANOBLUQMFL-ONEGZZNKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
0.77
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12O4
MW 208.21
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.79

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 780.0 nM 6.11 Inhibition of wild type EGFR 18077363

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 2 1
18077363 10.1073/pnas.0708800104 Casein kinase I isoform gamma-2 1
18077363 10.1073/pnas.0708800104 Casein kinase I isoform gamma-1 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 25 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK2 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK1 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase-like 1 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 6 1
18077363 10.1073/pnas.0708800104 Epidermal growth factor receptor 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type IV 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 beta 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

Data from ChEMBL 36 via Core Engine