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Compound Detail

CHEMBL5196669

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O=C(O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196669
Phase Preclinical
Structure Type MOL
InChI Key MVLANBGUENPEMS-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.1
MW (Da)
4.12
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10Cl2O4
MW 313.14
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.08

Activity Summary

Kd 6 meas. best 6.66
Ki 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.51 7.505 31.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Kd 6.66 6.66 219.0 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 = 31.0 nM 7.51 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 31.62 nM 7.5 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 219.0 nM 6.66 Binding affinity to recombinant human CaMK2alpha Thr354Asn mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 219.0 nM 6.66 Binding affinity to recombinant human CaMK2alpha Glu355Gln mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 219.0 nM 6.66 Binding affinity to recombinant human CaMK2alpha Thr412Asn mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 219.0 nM 6.66 Binding affinity to recombinant human CaMK2alpha Ile414Met mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 219.0 nM 6.66 Binding affinity to recombinant human CaMK2alpha Ile464His mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 219.0 nM 6.66 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