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Compound Detail

CHEMBL2431324

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O=C(O)C1=CC(O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431324
Phase Preclinical
Structure Type MOL
InChI Key VKJGQKRRULDFCI-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

128.1
MW (Da)
0.15
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H8O3
MW 128.13
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 2.27

Activity Summary

Ki 6 meas. best 6.89
IC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.14 7.14 72.4 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 Ki 6.89 6.48 130.0 3
Unchecked
CHEMBL612545
 Ki 6.89 6.86 128.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 72.44 nM 7.14 Displacement of [3H]-3-hydroxycyclopent-1-enecarboxylic acid from GHB binding si... 24053696
Unchecked IC50 = 73.0 nM 7.14 Displacement of [3H]-3-hydroxycyclopent-1-enecarboxylic acid from GHB binding si... 24053696
Unchecked Ki = 130.0 nM 6.89 Displacement of [3H]NCS-382 from GHB binding site in Sprague-Dawley rat brain sy... 29028338
Unchecked Ki = 128.82 nM 6.89 Displacement of [3H]NCS-382 from GHB binding site in Sprague-Dawley rat brain sy... 29028338
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 130.0 nM 6.89 Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane... 36346645
Unchecked Ki = 160.0 nM 6.8 Displacement of [3H]NCS-382 from GHB binding site in Sprague-Dawley rat brain sy... 24053696
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 160.0 nM 6.8 Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homog... 36346645
Calcium/calmodulin-dependent protein kinase type II subunit alpha Ki = 1800.0 nM 5.75 Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T ... 36346645

Literature References

PubMed DOI Target Context # Activities
24053696 10.1021/jm4011719 No relevant target 4
24053696 10.1021/jm4011719 Unchecked 4
36346645 10.1021/acs.jmedchem.2c00805 Calcium/calmodulin-dependent protein kinase type II subunit alpha 3
24053696 10.1021/jm4011719 MDCK 2
29028338 10.1021/acs.jmedchem.7b01351 Unchecked 2
24053696 10.1021/jm4011719 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine