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Compound Detail

CHEMBL5170394

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O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170394
Phase Preclinical
Structure Type MOL
InChI Key GCPGLVNWROVRRR-VQHVLOKHSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

297.1
MW (Da)
2.83
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13BrO3
MW 297.15
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.53

Activity Summary

Ki 6 meas. best 7.4
Kd 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.4 6.955 39.8 6
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Kd 5.58 5.58 2600.0 1

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 = 39.81 nM 7.4 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 50.0 nM 7.3 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 50.12 nM 7.3 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 57.0 nM 7.24 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 501.19 nM 6.3 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 650.0 nM 6.19 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 2600.0 nM 5.58 Binding affinity to recombinant human CaMK2alpha 6x hub domain (345 to 475 resid... 36346645

Literature References

PubMed DOI Target Context # Activities
36346645 10.1021/acs.jmedchem.2c00805 Calcium/calmodulin-dependent protein kinase type II subunit alpha 9

Data from ChEMBL 36 via Core Engine