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Compound Detail

CHEMBL2381650

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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 CHEMBL2381650
Phase Preclinical
Structure Type MOL
InChI Key QMTVYANBFIIHRR-SEKJGCFDSA-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

IC50 5 meas. best 6.05
Ki 2 meas. best 6.86
EC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.86 6.86 138.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 6.38 6.38 420.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.05 5.71 895.0 3
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.9 5.9 1270.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 5.16 5.155 7000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 3 Ki = 138.0 nM 6.86 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 2 Ki = 420.0 nM 6.38 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 IC50 = 895.0 nM 6.05 Antagonist activity at human mGlu3 receptor expressed in golden Syrian hamster A... 23675965
Metabotropic glutamate receptor 3 IC50 = 1070.0 nM 5.97 Antagonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ... 26313429
Metabotropic glutamate receptor 6 EC50 = 1270.0 nM 5.9 Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 2 IC50 = 7000.0 nM 5.16 Antagonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ... 26313429
Metabotropic glutamate receptor 2 IC50 = 7020.0 nM 5.15 Antagonist activity at human mGlu2 receptor expressed in golden Syrian hamster A... 23675965
Metabotropic glutamate receptor 3 IC50 = 7690.0 nM 5.11 Antagonist activity at human recombinant mGlu3 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 5
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