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Compound Detail

CHEMBL3347670

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

Basic Information

ChEMBL ID CHEMBL3347670
Phase Preclinical
Structure Type MOL
InChI Key HMHPAFJEDLYRGO-DZSWIPIPSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

159.1
MW (Da)
-0.74
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H9NO4
MW 159.14
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.32

Activity Summary

Ki 6 meas. best 5.21
EC50 4 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 1
CHEMBL3772
 EC50 5.21 5.21 6100.0 1
Metabotropic glutamate receptor 1
CHEMBL3772
 Ki 5.21 5.21 6165.9 1
Metabotropic glutamate receptor 5
CHEMBL3227
 EC50 4.72 4.72 19000.0 1
Metabotropic glutamate receptor 5
CHEMBL3227
 Ki 4.72 4.72 19054.6 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 4.65 4.65 22387.2 1
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 4.64 4.64 23000.0 1
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.11 4.11 77000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 1 EC50 = 6100.0 nM 5.21 Agonist activity at human mGluR1 receptor expressed in HEK cells -
Metabotropic glutamate receptor 1 Ki = 6165.95 nM 5.21 Displacement of [3H]-Quisqualate from human mGluR1 receptor expressed in HEK cel... -
Metabotropic glutamate receptor 5 EC50 = 19000.0 nM 4.72 Agonist activity at human mGluR5 receptor expressed in HEK cells -
Metabotropic glutamate receptor 5 Ki = 19054.61 nM 4.72 Displacement of [3H]-Quisqualate from human mGluR5 receptor expressed in HEK cel... -
Metabotropic glutamate receptor 2 Ki = 22387.21 nM 4.65 Displacement of [3H]-LY341495 from human mGluR2 receptor expressed in HEK cells -
Metabotropic glutamate receptor 2 EC50 = 23000.0 nM 4.64 Agonist activity at human mGluR2 receptor expressed in HEK cells -
Glutamate NMDA receptor Ki = 77624.71 nM 4.11 Displacement of [3H]CGP-39653 from NMDA receptor in rat brain cortical membranes -
Glutamate NMDA receptor Ki = 77000.0 nM 4.11 Displacement of [3H]CGP-39653 from NMDA receptor in rat brain cortical membranes -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00186H Metabotropic glutamate receptor 2 2
- 10.1039/C1MD00186H Metabotropic glutamate receptor 1 2
- 10.1039/C1MD00186H Glutamate NMDA receptor 2
- 10.1039/C1MD00186H Unchecked 2
- 10.1039/C1MD00186H Metabotropic glutamate receptor 5 2
- 10.1039/C1MD00186H Metabotropic glutamate receptor 3 2
- 10.1039/C1MD00186H Metabotropic glutamate receptor 7 1
- 10.1039/C1MD00186H Metabotropic glutamate receptor 4 1

Data from ChEMBL 36 via Core Engine