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Compound Detail

CHEMBL218710

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N[C@@]1(C(=O)O)C[S+]([O-])[C@H]2[C@H](C(=O)O)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218710
Phase Preclinical
Structure Type MOL
InChI Key PYCDNJSXQRXRFH-BPOMBSSQSA-N
3
Targets
9
Activities
2
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

219.2
MW (Da)
-1.77
ALogP
4
HBA
3
HBD
123.7
PSA (Ų)
0.47
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 C7H9NO5S
MW 219.22
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.81

Activity Summary

EC50 5 meas. best 10.05
Ki 4 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 10.05 8.895 0.1 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 9.77 8.06 0.2 2
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 8.85 7.765 1.4 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 8.36 7.325 4.4 2
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 5.51 5.51 3070.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13000.0 ng.hr.mL-1 Rattus norvegicus
AUC 13000.0 ng.hr.mL-1 Rattus norvegicus
AUC 1100.0 ng.hr.mL-1 Rattus norvegicus
Cmax 132287200.07 nM Rattus norvegicus
Cmax 34212206.92 nM Rattus norvegicus
Cmax 1824651.04 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F - % Rattus norvegicus
Tmax - hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 0.089 nM 10.05 Agonist activity at human mGluR2 assessed as effect on cAMP production in RGT ce... 17228865
Metabotropic glutamate receptor 3 Ki = 0.17 nM 9.77 Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells 17228865
Metabotropic glutamate receptor 3 EC50 = 1.4 nM 8.85 Agonist activity at human mGluR3 assessed as effect on cAMP production in RGT ce... 17228865
Metabotropic glutamate receptor 2 Ki = 4.4 nM 8.36 Displacement of [3H]LY341495 from human recombinant mGluR2 in RGT cells 17228865
Metabotropic glutamate receptor 2 EC50 = 18.1 nM 7.74 Agonist activity at human mGluR2 assessed as effect on cAMP production in RGT ce... 17228865
Metabotropic glutamate receptor 3 EC50 = 210.0 nM 6.68 Agonist activity at human mGluR3 assessed as effect on cAMP production in RGT ce... 17228865
Metabotropic glutamate receptor 3 Ki = 447.0 nM 6.35 Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells 17228865
Metabotropic glutamate receptor 2 Ki = 508.0 nM 6.29 Displacement of [3H]LY341495 from human recombinant mGluR2 in RGT cells 17228865
Metabotropic glutamate receptor 8 EC50 = 3070.0 nM 5.51 Agonist activity at human mGluR8 assessed as effect on cAMP production in RGT ce... 17228865

Literature References

PubMed DOI Target Context # Activities
17228865 10.1021/jm060917u Rattus norvegicus 30
17228865 10.1021/jm060917u Metabotropic glutamate receptor 1 5
17228865 10.1021/jm060917u Metabotropic glutamate receptor 5 5
17228865 10.1021/jm060917u Metabotropic glutamate receptor 4 5
17228865 10.1021/jm060917u Metabotropic glutamate receptor 7 5
17228865 10.1021/jm060917u Metabotropic glutamate receptor 2 4
17228865 10.1021/jm060917u Metabotropic glutamate receptor 3 4
17228865 10.1021/jm060917u Metabotropic glutamate receptor 8 2

Data from ChEMBL 36 via Core Engine