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Compound Detail

CHEMBL334014

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

Basic Information

ChEMBL ID CHEMBL334014
Phase Preclinical
Structure Type MOL
InChI Key DIWVNJFXRKZAGI-FJNNMDBYSA-N
4
Targets
10
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
-0.54
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.56
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 C8H10FNO4
MW 203.17
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.94

Activity Summary

EC50 8 meas. best 7.53
Ki 2 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 7.53 6.7775 29.4 4
Metabotropic glutamate receptor 3
CHEMBL3067
 EC50 7.34 7.175 45.4 2
Metabotropic glutamate receptor 2
CHEMBL2851
 Ki 7.32 7.32 47.7 1
Metabotropic glutamate receptor 3
CHEMBL3067
 Ki 7.18 7.18 65.9 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.12 7.12 75.9 1
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 6.82 6.82 153.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 4.0 % Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 29.4 nM 7.53 Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cell... 11123999
Metabotropic glutamate receptor 3 EC50 = 45.4 nM 7.34 Agonist potency against cloned Metabotropic glutamate receptor 3 11123999
Metabotropic glutamate receptor 2 Ki = 47.7 nM 7.32 Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cel... 11123999
Metabotropic glutamate receptor 2 EC50 = 64.7 nM 7.19 Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cell... 11123999
Metabotropic glutamate receptor 3 Ki = 65.9 nM 7.18 Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cel... 11123999
Metabotropic glutamate receptor 3 EC50 = 75.9 nM 7.12 Agonist activity at human mGlu3 receptor expressed in CHO cell membranes by GTPg... 32698110
Metabotropic glutamate receptor 3 EC50 = 96.9 nM 7.01 Agonist activity at rat mGlu3 receptor expressed in CHO cell membranes by GTPgam... 32698110
Metabotropic glutamate receptor 2 EC50 = 153.0 nM 6.82 Agonist activity at human mGlu2 receptor expressed in CHO cell membranes by GTPg... 32698110
Metabotropic glutamate receptor 2 EC50 = 154.0 nM 6.81 Agonist activity at rat mGlu2 receptor expressed in CHO cell membranes by GTPgam... 32698110
Metabotropic glutamate receptor 2 EC50 = 2640.0 nM 5.58 Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cell... 11123999

Literature References

PubMed DOI Target Context # Activities
32698110 10.1016/j.ejmech.2020.112521 Unchecked 29
11123999 10.1021/jm000346k Rattus norvegicus 14
11123999 10.1021/jm000346k Metabotropic glutamate receptor 3 7
11123999 10.1021/jm000346k Metabotropic glutamate receptor 2 7
32698110 10.1016/j.ejmech.2020.112521 Metabotropic glutamate receptor 2 6
32698110 10.1016/j.ejmech.2020.112521 Metabotropic glutamate receptor 3 6
32698110 10.1016/j.ejmech.2020.112521 ADMET 3
32698110 10.1016/j.ejmech.2020.112521 Voltage-gated L-type calcium channel 3
32698110 10.1016/j.ejmech.2020.112521 Metabotropic glutamate receptor 4 2
32698110 10.1016/j.ejmech.2020.112521 Metabotropic glutamate receptor 8 2
32698110 10.1016/j.ejmech.2020.112521 Metabotropic glutamate receptor 6 2
32698110 10.1016/j.ejmech.2020.112521 Metabotropic glutamate receptor 1 2
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 8 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 6 1
32698110 10.1016/j.ejmech.2020.112521 Androgen receptor 1
32698110 10.1016/j.ejmech.2020.112521 Type-2 angiotensin II receptor 1
32698110 10.1016/j.ejmech.2020.112521 Type-1 angiotensin II receptor 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 4 1
32698110 10.1016/j.ejmech.2020.112521 Sodium-dependent serotonin transporter 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine