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Compound Detail

CHEMBL3616853

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N[C@@]1(C(=O)O)C[C@@H](Sc2c[nH]nn2)[C@H]2[C@H](C(=O)O)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616853
Phase Preclinical
Structure Type MOL
InChI Key RXZDXHKRDHZRKP-NVPUNQSHSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
-0.60
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.57
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 C10H12N4O4S
MW 284.30
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.23

Activity Summary

EC50 3 meas. best 7.91
IC50 2 meas. best 5.62
Ki 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.91 7.625 12.4 2
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 6.85 6.85 142.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 6.63 6.63 235.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.59 6.59 259.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 5.62 5.44 2380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 12.4 nM 7.91 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 EC50 = 46.1 nM 7.34 Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 2 Ki = 142.0 nM 6.85 Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 EC50 = 235.0 nM 6.63 Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... 26313429
Metabotropic glutamate receptor 3 Ki = 259.0 nM 6.59 Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... 26313429
Metabotropic glutamate receptor 3 IC50 = 2380.0 nM 5.62 Antagonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ... 26313429
Metabotropic glutamate receptor 3 IC50 = 5510.0 nM 5.26 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