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Compound Detail

CHEMBL3616857

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

Basic Information

ChEMBL ID CHEMBL3616857
Phase Preclinical
Structure Type MOL
InChI Key HQTAUDRHEUIJTC-CUQKDWFASA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
0.34
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12F2N4O4S
MW 334.30
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.17

Activity Summary

EC50 3 meas. best 9.24
Ki 2 meas. best 7.87
IC50 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 9.24 8.72 0.6 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.87 7.87 13.4 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.56 7.56 27.3 1
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.24 7.24 57.5 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.61 6.61 244.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 0.58 nM 9.24 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 6.3 nM 8.2 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 13.4 nM 7.87 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 27.3 nM 7.56 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 57.5 nM 7.24 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 IC50 = 244.0 nM 6.61 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 6
26313429 10.1021/acs.jmedchem.5b01124 Metabotropic glutamate receptor 2 5

Data from ChEMBL 36 via Core Engine