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Compound Detail

CHEMBL5198167

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Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198167
Phase Preclinical
Structure Type MOL
InChI Key DYKHACGUKFLZOC-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.7
MW (Da)
2.94
ALogP
5
HBA
2
HBD
83.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11ClN4O2
MW 302.72
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.07

Activity Summary

Kd 6 meas. best 6.17
Ki 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.2 7.0975 63.1 4
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Kd 6.17 6.17 670.0 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 = 63.1 nM 7.2 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 70.0 nM 7.16 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 94.0 nM 7.03 Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 100.0 nM 7.0 Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 670.0 nM 6.17 Binding affinity to recombinant human CaMK2alpha Thr354Asn mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 670.0 nM 6.17 Binding affinity to recombinant human CaMK2alpha Glu355Gln mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 670.0 nM 6.17 Binding affinity to recombinant human CaMK2alpha Thr412Asn mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 670.0 nM 6.17 Binding affinity to recombinant human CaMK2alpha Ile414Met mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 670.0 nM 6.17 Binding affinity to recombinant human CaMK2alpha Ile464His mutant expressed in E... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 670.0 nM 6.17 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 10
35500061 10.1021/acs.jmedchem.1c02177 ADMET 3

Data from ChEMBL 36 via Core Engine