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Compound Detail

CHEMBL472694

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O=C(O)/C=C1\CCCc2ccccc2C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472694
Phase Preclinical
Structure Type MOL
InChI Key UADPGHINQMWEAG-CSKARUKUSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
2.07
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H14O3
MW 218.25
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.54

Activity Summary

Ki 7 meas. best 6.52
IC50 2 meas. best 6.3
Kd 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.52 6.51 300.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 6.47 5.942 340.0 5
Gamma-hydroxybutyrate receptor
CHEMBL3558
 IC50 6.3 6.175 500.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 Kd 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 300.0 nM 6.52 Displacement of [3H]NCS-382 from GABAB receptor in rat brain homogenate 19053823
Unchecked Ki = 316.23 nM 6.5 Displacement of [3H]NCS-382 from GABAB receptor in rat brain homogenate 19053823
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 340.0 nM 6.47 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Gamma-hydroxybutyrate receptor IC50 = 500.0 nM 6.3 Displacement of [3H]SUC from succinic acid binding site of gamma-hydroxybutyrate... 18945616
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 590.0 nM 6.23 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 630.96 nM 6.2 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Gamma-hydroxybutyrate receptor IC50 = 900.0 nM 6.05 Displacement of [3H]GHB from gamma-hydroxybutyrate binding site of gamma-hydroxy... 18945616
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 3900.0 nM 5.41 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 3981.07 nM 5.4 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Kd = 8900.0 nM 5.05 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 11
18945616 10.1016/j.bmcl.2008.08.083 Gamma-hydroxybutyrate receptor 3
19053823 10.1021/jm801112u Unchecked 2
24053696 10.1021/jm4011719 MDCK 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
17417631 10.1038/nchembio873 Unchecked 1
24053696 10.1021/jm4011719 Nucleic Acid 1
24053696 10.1021/jm4011719 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine