Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5170093

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170093
Phase Preclinical
Structure Type MOL
InChI Key NUTNFGZHQLFKOZ-FOWTUZBSSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.73
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O3
MW 294.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.43

Activity Summary

Ki 6 meas. best 7.11
IC50 1 meas.
Kd 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.11 6.6183 78.0 6
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Kd 6.12 6.12 757.0 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 = 78.0 nM 7.11 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 79.43 nM 7.1 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 125.89 nM 6.9 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 140.0 nM 6.85 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 757.0 nM 6.12 Binding affinity to recombinant human CaMK2alpha 6x hub domain (345 to 475 resid... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 1258.93 nM 5.9 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 1400.0 nM 5.85 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645

Literature References

PubMed DOI Target Context # Activities
36346645 10.1021/acs.jmedchem.2c00805 Calcium/calmodulin-dependent protein kinase type II subunit alpha 13

Data from ChEMBL 36 via Core Engine