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Compound Detail

CHEMBL121053

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N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121053
Phase Preclinical
Structure Type MOL
InChI Key KFAGJPNFERWZJA-JKBXLQNXSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

217.2
MW (Da)
-1.22
ALogP
4
HBA
3
HBD
117.7
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 C8H8FNO5
MW 217.15
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.90

Activity Summary

EC50 6 meas. best 9.24
Ki 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 9.24 8.3867 0.6 3
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 9.24 9.24 0.6 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 8.68 8.68 2.1 1
Metabotropic glutamate receptor 3
CHEMBL3067
 EC50 8.68 8.68 2.1 1
Metabotropic glutamate receptor 2
CHEMBL2851
 Ki 8.48 8.48 3.3 1
Metabotropic glutamate receptor 3
CHEMBL3067
 Ki 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 0.57 nM 9.24 Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cell... 11123999
Metabotropic glutamate receptor 2 EC50 = 0.57 nM 9.24 Agonist activity at mGLUR2 expressed in CHO cells 22318160
Metabotropic glutamate receptor 2 EC50 = 1.26 nM 8.9 Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cell... 11123999
Metabotropic glutamate receptor 3 EC50 = 2.07 nM 8.68 Agonist potency against cloned Metabotropic glutamate receptor 3 11123999
Metabotropic glutamate receptor 3 EC50 = 2.07 nM 8.68 Agonist activity at mGLUR3 expressed in CHO cells 22318160
Metabotropic glutamate receptor 2 Ki = 3.3 nM 8.48 Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cel... 11123999
Metabotropic glutamate receptor 3 Ki = 3.62 nM 8.44 Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cel... 11123999
Metabotropic glutamate receptor 2 EC50 = 94.7 nM 7.02 Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cell... 11123999

Literature References

PubMed DOI Target Context # Activities
11123999 10.1021/jm000346k Rattus norvegicus 16
11123999 10.1021/jm000346k Metabotropic glutamate receptor 2 7
11123999 10.1021/jm000346k Metabotropic glutamate receptor 3 7
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 1 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 5 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 2 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 3 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 4 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 6 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 7 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 8 1
22318160 10.1016/j.bmcl.2012.01.039 Metabotropic glutamate receptor 3 1
22318160 10.1016/j.bmcl.2012.01.039 Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine