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Compound Detail

CHEMBL2381651

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N[C@@]1(C(=O)O)C[C@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381651
Phase Preclinical
Structure Type MOL
InChI Key QMTVYANBFIIHRR-VITBEWHZSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
1.28
ALogP
4
HBA
3
HBD
100.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15NO4S
MW 293.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.39

Activity Summary

EC50 3 meas. best 5.93
IC50 3 meas. best 5.47
Ki 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.57 6.57 272.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 5.93 5.93 1170.0 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 5.91 5.91 1230.0 1
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.49 5.49 3250.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 5.47 5.47 3370.0 2
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 3 Ki = 272.0 nM 6.57 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 2 EC50 = 1170.0 nM 5.93 Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 2 EC50 = 1170.0 nM 5.93 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 1230.0 nM 5.91 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 6 EC50 = 3250.0 nM 5.49 Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 3 IC50 = 3370.0 nM 5.47 Antagonist activity at human mGlu3 receptor expressed in golden Syrian hamster A... 23675965
Metabotropic glutamate receptor 3 IC50 = 3370.0 nM 5.47 Antagonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ... 26313429
Metabotropic glutamate receptor 2 IC50 = 15300.0 nM 4.82 Antagonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ... 26313429

Literature References

PubMed DOI Target Context # Activities
26313429 10.1021/acs.jmedchem.5b01124 Metabotropic glutamate receptor 3 7
26313429 10.1021/acs.jmedchem.5b01124 Metabotropic glutamate receptor 2 7
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 6 2
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 3 2
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 2 2
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 8 1

Data from ChEMBL 36 via Core Engine