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Compound Detail

CHEMBL40123

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N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40123
Phase Preclinical
Structure Type MOL
InChI Key LSXSDBGWRLZZIR-RDJZCZTQSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.71
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO4
MW 327.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.31

Activity Summary

IC50 5 meas. best 6.42
Ki 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 IC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 IC50 6.42 6.42 380.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 5.52 5.135 3000.0 2
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 5.21 5.21 6100.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 5.21 5.21 6100.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 380.0 nM 6.42 Inhibitory activity towards group 2 metabotropic glutamate receptor by displacem... 9871538
Glutamate receptor ionotropic, kainate 3 IC50 = 380.0 nM 6.42 Binding affinity against Ionotropic glutamate receptor using ACPD sensitive [3H]... 9871538
Metabotropic glutamate receptor 2 IC50 = 3000.0 nM 5.52 Inhibitory activity against human Metabotropic glutamate receptor 2 10229625
Metabotropic glutamate receptor 3 IC50 = 6100.0 nM 5.21 Tested for agonist activity in non-neuronal cells (RGT) expressing human Metabot... 9871538
Metabotropic glutamate receptor 3 Ki = 6100.0 nM 5.21 Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3). 10893301
Metabotropic glutamate receptor 2 IC50 = 18000.0 nM 4.75 Tested for agonist activity in non-neuronal cells (RGT) expressing human Metabot... 9871538
Metabotropic glutamate receptor 2 Ki = 18000.0 nM 4.75 Antagonist potency against cloned Metabotropic glutamate receptor 2 10893301

Literature References

PubMed DOI Target Context # Activities
9871538 10.1016/s0960-894x(98)00091-2 Glutamate receptor ionotropic, kainate 3 2
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 8 1
10229625 10.1021/jm980571q Metabotropic glutamate receptor 1 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 7 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 4 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 3 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 2 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 5 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 1 1
9871538 10.1016/s0960-894x(98)00091-2 Glutamate receptor ionotropic, kainate 1
9871538 10.1016/s0960-894x(98)00091-2 Glutamate receptor ionotropic, AMPA 1
9871538 10.1016/s0960-894x(98)00091-2 Unchecked 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 8 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 7 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 5 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 4 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 3 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 2 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 1 1
10229625 10.1021/jm980571q Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine