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Compound Detail

CHEMBL3616850

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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 CHEMBL3616850
Phase Preclinical
Structure Type MOL
InChI Key HQTAUDRHEUIJTC-JVIRPSFQSA-N
2
Targets
7
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 7.93
IC50 2 meas. best 6.81
Ki 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.93 7.6 11.8 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.2 7.2 63.2 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.11 7.11 77.7 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.02 7.02 95.8 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 6.81 6.575 154.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 11.8 nM 7.93 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 53.6 nM 7.27 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 63.2 nM 7.2 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 77.7 nM 7.11 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 95.8 nM 7.02 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 IC50 = 154.0 nM 6.81 Antagonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ... 26313429
Metabotropic glutamate receptor 3 IC50 = 459.0 nM 6.34 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 8
26313429 10.1021/acs.jmedchem.5b01124 Metabotropic glutamate receptor 2 5

Data from ChEMBL 36 via Core Engine