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Compound Detail

CHEMBL29726

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N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29726
Phase Preclinical
Structure Type MOL
InChI Key YFYNOWXBIBKGHB-FFWSUHOLSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
-0.35
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H11NO4
MW 173.17
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.92

Activity Summary

EC50 6 meas. best 4.89
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.0 5.0 10000.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 4.89 4.89 13000.0 2
Unchecked
CHEMBL612545
 EC50 4.89 4.89 13000.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 4.52 4.52 30000.0 1
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 4.32 4.31 48000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 10000.0 nM 5.0 Displacement of [3H]CPP from N-methyl-D-aspartate glutamate receptor in rat brai... 1533422
Metabotropic glutamate receptor 2 EC50 = 13000.0 nM 4.89 Compound was tested for the inhibition of metabotropic glutamate receptor 2 (mGl... 9572889
Unchecked EC50 = 13000.0 nM 4.89 The effective concentration for 50% glutamate response was measured on Group II ... 10425091
Metabotropic glutamate receptor 2 EC50 = 13000.0 nM 4.89 Agonist activity against Metabotropic glutamate receptor 2 expressed in HEK 293 ... 9301676
Metabotropic glutamate receptor 3 EC50 = 30000.0 nM 4.52 Compound was tested for the inhibition of Metabotropic glutamate receptor 3 (mGl... 9572889
Metabotropic glutamate receptor 4 EC50 = 48000.0 nM 4.32 Agonist activity against Metabotropic glutamate receptor 4 expressed in HEK 293 ... 9301676
Metabotropic glutamate receptor 4 EC50 = 50000.0 nM 4.3 Compound was tested for the inhibition of Metabotropic glutamate receptor 4 9572889

Literature References

PubMed DOI Target Context # Activities
3351864 10.1021/jm00399a030 Unchecked 2
10425091 10.1021/jm990182b Unchecked 2
10229625 10.1021/jm980571q Metabotropic glutamate receptor 1 1
10229625 10.1021/jm980571q Metabotropic glutamate receptor 2 1
9572889 10.1021/jm970719q Metabotropic glutamate receptor 1 1
9572889 10.1021/jm970719q Metabotropic glutamate receptor 5 1
9572889 10.1021/jm970719q Metabotropic glutamate receptor 2 1
9572889 10.1021/jm970719q Metabotropic glutamate receptor 3 1
9572889 10.1021/jm970719q Metabotropic glutamate receptor 4 1
1533422 10.1021/jm00086a004 Glutamate NMDA receptor 1
9301676 10.1021/jm970207b Metabotropic glutamate receptor 1 1
9301676 10.1021/jm970207b Metabotropic glutamate receptor 2 1
9301676 10.1021/jm970207b Metabotropic glutamate receptor 4 1
15801843 10.1021/jm049092j Metabotropic glutamate receptor 4 1

Data from ChEMBL 36 via Core Engine