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Compound Detail

CHEMBL4061423

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N[C@@H](CCP(=O)(O)C(O)c1csc([N+](=O)[O-])c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061423
Phase Preclinical
Structure Type MOL
InChI Key GDELUTDICYGXSV-AADKRJSRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

324.2
MW (Da)
0.72
ALogP
7
HBA
4
HBD
164.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13N2O7PS
MW 324.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.16

Activity Summary

EC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 6.8 6.76 160.0 2
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 6.5 5.765 320.0 2
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 6.42 6.355 380.0 2
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 EC50 = 160.0 nM 6.8 Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 4 EC50 = 190.0 nM 6.72 Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 4 EC50 = 320.0 nM 6.5 Agonist activity at mGlu4 in Wistar rat striatum assessed as decrease in striata... 29397723
Metabotropic glutamate receptor 8 EC50 = 380.0 nM 6.42 Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 8 EC50 = 510.0 nM 6.29 Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 6 EC50 = 3600.0 nM 5.44 Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 4 EC50 = 9320.0 nM 5.03 Agonist activity at mGlu4 in Wistar rat striatum assessed as decrease in cortico... 29397723

Literature References

PubMed DOI Target Context # Activities
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 4 4
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 8 2
29397723 10.1021/acs.jmedchem.7b01438 Unchecked 2
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 6 1
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 7 1

Data from ChEMBL 36 via Core Engine