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Compound Detail

CHEMBL3616848

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Cc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616848
Phase Preclinical
Structure Type MOL
InChI Key ZBBCOPQWFRZNNR-YZKWPGIPSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-0.29
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.59
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 C11H14N4O4S
MW 298.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.12

Activity Summary

EC50 4 meas. best 7.98
Ki 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.98 7.69 10.4 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.21 7.21 62.4 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 6.99 6.985 103.0 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 6.92 6.92 121.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 10.4 nM 7.98 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 39.5 nM 7.4 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 62.4 nM 7.21 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 103.0 nM 6.99 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 EC50 = 105.0 nM 6.98 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 121.0 nM 6.92 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429

Literature References

PubMed DOI Target Context # Activities
26313429 10.1021/acs.jmedchem.5b01124 Metabotropic glutamate receptor 3 5
26313429 10.1021/acs.jmedchem.5b01124 Metabotropic glutamate receptor 2 5

Data from ChEMBL 36 via Core Engine