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Compound Detail

CHEMBL3616856

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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 CHEMBL3616856
Phase Preclinical
Structure Type MOL
InChI Key HHUBIRLCPJRLDB-CWOZVJDESA-N
2
Targets
6
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 3 meas. best 9.19
Ki 2 meas. best 8.07
IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 9.19 8.65 0.7 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 8.07 8.07 8.6 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.52 7.52 30.5 1
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.37 7.37 43.1 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.21 6.21 624.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 0.65 nM 9.19 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 7.8 nM 8.11 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 8.55 nM 8.07 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 30.5 nM 7.52 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 43.1 nM 7.37 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 IC50 = 624.0 nM 6.21 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