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Compound Detail

CHEMBL3616858

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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 CHEMBL3616858
Phase Preclinical
Structure Type MOL
InChI Key PZICKINIOPPAGP-CWOZVJDESA-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 8.19
Ki 2 meas. best 7.56
IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.19 7.945 6.4 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.56 7.56 27.8 1
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 7.16 7.16 69.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 6.95 6.95 112.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 5.41 5.41 3870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 6.4 nM 8.19 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 20.1 nM 7.7 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 27.8 nM 7.56 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 Ki = 69.0 nM 7.16 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 112.0 nM 6.95 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 IC50 = 3870.0 nM 5.41 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