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Compound Detail

CHEMBL3616851

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Nc1nnc(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 CHEMBL3616851
Phase Preclinical
Structure Type MOL
InChI Key PZICKINIOPPAGP-UESLGPDASA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
-1.02
ALogP
7
HBA
5
HBD
168.2
PSA (Ų)
0.47
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 C10H13N5O4S
MW 299.31
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.26

Activity Summary

EC50 3 meas. best 8.35
Ki 2 meas. best 7.23
IC50 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.35 8.12 4.5 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.23 7.23 58.3 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.17 7.17 67.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.13 7.13 74.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 7.02 7.02 94.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 4.5 nM 8.35 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 13.0 nM 7.89 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 58.3 nM 7.23 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 2 Ki = 67.0 nM 7.17 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 74.0 nM 7.13 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 IC50 = 94.7 nM 7.02 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