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Compound Detail

CHEMBL1031

5-HYDROXY-DICLOFENAC
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O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1031
Name 5-HYDROXY-DICLOFENAC
Phase Preclinical
Structure Type MOL
InChI Key VNQURRWYKFZKJZ-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.1
MW (Da)
4.07
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11Cl2NO3
MW 312.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.32

Activity Summary

Ki 5 meas. best 7.66
IC50 3 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 7.66 6.674 22.0 5
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 5.74 5.74 1810.0 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 = 22.0 nM 7.66 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 35.0 nM 7.46 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 800.0 nM 6.1 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 794.33 nM 6.1 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 900.0 nM 6.05 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membran... 35500061
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 1810.0 nM 5.74 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 4
2118185 10.1021/jm00171a008 No relevant target 2
35500061 10.1021/acs.jmedchem.1c02177 Calcium/calmodulin-dependent protein kinase type II subunit alpha 2
2118185 10.1021/jm00171a008 Cyclooxygenase 1
2118185 10.1021/jm00171a008 Rattus norvegicus 1
- 10.1007/s00044-013-0771-5 Cyclooxygenase 1
35500061 10.1021/acs.jmedchem.1c02177 No relevant target 1

Data from ChEMBL 36 via Core Engine