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Compound Detail

CHEMBL5181927

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O=C(O)Cc1ccc(O)cc1Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181927
Phase Preclinical
Structure Type MOL
InChI Key CFSRLUGJCGONGU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
2.81
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12O4
MW 244.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.27

Activity Summary

Kd 6 meas. best 6.45
Ki 2 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.33 7.315 47.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Kd 6.45 6.45 353.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 47.0 nM 7.33 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 50.12 nM 7.3 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 353.0 nM 6.45 Binding affinity to recombinant human CaMK2alpha Thr354Asn mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 353.0 nM 6.45 Binding affinity to recombinant human CaMK2alpha Glu355Gln mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 353.0 nM 6.45 Binding affinity to recombinant human CaMK2alpha Thr412Asn mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 353.0 nM 6.45 Binding affinity to recombinant human CaMK2alpha Ile414Met mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 353.0 nM 6.45 Binding affinity to recombinant human CaMK2alpha Ile464His mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 353.0 nM 6.45 Binding affinity to recombinant human CaMK2alpha Phe467Met mutant expressed in E... 35500061

Literature References

PubMed DOI Target Context # Activities
35500061 10.1021/acs.jmedchem.1c02177 Calcium/calmodulin-dependent protein kinase type II subunit alpha 8

Data from ChEMBL 36 via Core Engine