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Compound Detail

CHEMBL40086

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

Basic Information

ChEMBL ID CHEMBL40086
Phase Preclinical
Structure Type MOL
InChI Key XZFMJVJDSYRWDQ-AWFVSMACSA-N
7
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
-1.78
ALogP
4
HBA
4
HBD
112.7
PSA (Ų)
0.39
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 C6H10N2O4
MW 174.16
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.96

Activity Summary

EC50 10 meas. best 6.7
Ki 3 meas. best 6.39
IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 6.7 6.5133 200.0 3
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.39 6.39 410.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 6.35 6.35 450.0 1
Metabotropic glutamate receptor 3
CHEMBL3067
 EC50 5.77 5.77 1700.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 EC50 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.215 5700.0 2
Rattus norvegicus
CHEMBL376
 EC50 4.84 4.84 14510.0 1
Metabotropic glutamate receptor 1
CHEMBL4477
 EC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 200.0 nM 6.7 Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGlu... 10397508
Metabotropic glutamate receptor 2 EC50 = 300.0 nM 6.52 Tested for the agonistic activity against Metabotropic glutamate receptor 2 -
Metabotropic glutamate receptor 3 Ki = 410.0 nM 6.39 Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3). 10893301
Metabotropic glutamate receptor 2 Ki = 450.0 nM 6.35 Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2). 10893301
Metabotropic glutamate receptor 2 EC50 = 480.0 nM 6.32 Effective concentration required for agonistic activity at Metabotropic glutamat... 11459661
Metabotropic glutamate receptor 3 EC50 = 1700.0 nM 5.77 Effective concentration required for agonistic activity at Metabotropic glutamat... 11459661
Metabotropic glutamate receptor 3 EC50 = 3000.0 nM 5.52 Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing chim... 10397508
Unchecked EC50 = 3500.0 nM 5.46 The effective concentration for 50% glutamate response was measured on Group II ... 10425091
Unchecked IC50 = 5700.0 nM 5.24 Compound was tested for radioligand using Group II Metabotropic glutamate recept... 9873459
Unchecked IC50 = 6490.0 nM 5.19 In vitro ability to displace [3H]glutamate binding to metabotropic glutamate rec... 8709133
Rattus norvegicus EC50 = 14510.0 nM 4.84 Inhibition of forskolin-stim cAMP formation in cross-chopped slices of the adult... 8709133
Metabotropic glutamate receptor 1 EC50 = 100000.0 nM 4.0 Tested for the agonistic activity against Metabotropic glutamate receptor 1 -

Literature References

PubMed DOI Target Context # Activities
8709133 10.1021/jm9601765 Rattus norvegicus 4
11459661 10.1016/s0960-894x(01)00329-8 Metabotropic glutamate receptor 2 2
11459661 10.1016/s0960-894x(01)00329-8 Metabotropic glutamate receptor 3 2
9873459 10.1016/s0960-894x(98)00329-1 Unchecked 2
10425091 10.1021/jm990182b Unchecked 2
10893301 10.1021/jm000007r Metabotropic glutamate receptor 4 1
- 10.1016/S0960-894X(97)00068-1 Metabotropic glutamate receptor 6 1
- 10.1016/S0960-894X(97)00068-1 Metabotropic glutamate receptor 2 1
- 10.1016/S0960-894X(97)00068-1 Metabotropic glutamate receptor 1 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 6 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 5 1
10397508 10.1016/s0960-894x(99)00266-8 Metabotropic glutamate receptor 2 1
15801843 10.1021/jm049092j Metabotropic glutamate receptor 4 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
10229625 10.1021/jm980571q Metabotropic glutamate receptor 1 1
11459661 10.1016/s0960-894x(01)00329-8 Metabotropic glutamate receptor 6 1

Data from ChEMBL 36 via Core Engine