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Compound Detail

CHEMBL3616849

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N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616849
Phase Preclinical
Structure Type MOL
InChI Key HHUBIRLCPJRLDB-UESLGPDASA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
0.42
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.61
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 C11H11F3N4O4S
MW 352.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.02

Activity Summary

EC50 4 meas. best 7.86
Ki 2 meas. best 7.25
IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.86 7.565 13.9 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.25 7.25 56.7 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.1 7.095 79.5 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.07 7.07 84.4 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.28 6.28 528.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 13.9 nM 7.86 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 54.2 nM 7.27 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 56.7 nM 7.25 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 79.5 nM 7.1 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 EC50 = 82.0 nM 7.09 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 84.4 nM 7.07 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 IC50 = 528.0 nM 6.28 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

Data from ChEMBL 36 via Core Engine