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Compound Detail

CHEMBL5182678

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O=C(O)/C=C1\CCCc2c(/C=C/c3ccccc3)cccc2C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182678
Phase Preclinical
Structure Type MOL
InChI Key XEQQGNUZWFTKQE-MIFVOYFBSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.24
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O3
MW 320.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.63

Activity Summary

Ki 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.1 5.985 79.4 4

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 = 79.43 nM 7.1 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 81.0 nM 7.09 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 12589.25 nM 4.9 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 14000.0 nM 4.85 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645

Literature References

PubMed DOI Target Context # Activities
36346645 10.1021/acs.jmedchem.2c00805 Calcium/calmodulin-dependent protein kinase type II subunit alpha 5

Data from ChEMBL 36 via Core Engine