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Compound Detail

CHEMBL2112582

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NC(CCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112582
Phase Preclinical
Structure Type MOL
InChI Key RKBRDSPEJMNTGE-RFMBEDMFSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
1.12
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17NO4
MW 263.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.37

Activity Summary

IC50 6 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 2
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.19 6.19 650.0 2
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 6.07 6.07 850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 320.0 nM 6.5 Binding affinity for Group II Metabotropic glutamate receptor was measured using... 9464367
Unchecked IC50 = 320.0 nM 6.5 Inhibitory activity for Group II Metabotropic glutamate receptor in rat forebrai... 9464366
Metabotropic glutamate receptor 3 IC50 = 650.0 nM 6.19 Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RG... 9464367
Metabotropic glutamate receptor 3 IC50 = 650.0 nM 6.19 Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AM... 9464366
Metabotropic glutamate receptor 2 IC50 = 850.0 nM 6.07 Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RG... 9464367
Metabotropic glutamate receptor 2 IC50 = 850.0 nM 6.07 Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AM... 9464366

Literature References

PubMed DOI Target Context # Activities
9464367 10.1021/jm970498o Unchecked 1
9464367 10.1021/jm970498o Metabotropic glutamate receptor 2 1
9464367 10.1021/jm970498o Metabotropic glutamate receptor 3 1
9464366 10.1021/jm970497w Unchecked 1
9464366 10.1021/jm970497w Metabotropic glutamate receptor 2 1
9464366 10.1021/jm970497w Metabotropic glutamate receptor 3 1

Data from ChEMBL 36 via Core Engine