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Compound Detail

CHEMBL4060360

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N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060360
Phase Preclinical
Structure Type MOL
InChI Key GAGSUJFFXBSIDN-RGENBBCFSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

334.2
MW (Da)
0.36
ALogP
7
HBA
5
HBD
184.2
PSA (Ų)
0.27
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 C11H15N2O8P
MW 334.22
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.38

Activity Summary

EC50 8 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 5.82 5.73 1500.0 2
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.22 5.21 6000.0 2
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 4.38 4.26 42000.0 2
Metabotropic glutamate receptor 7
CHEMBL3777
 EC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 EC50 = 1500.0 nM 5.82 Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 4 EC50 = 2300.0 nM 5.64 Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 6 EC50 = 6000.0 nM 5.22 Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 6 EC50 = 6300.0 nM 5.2 Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 8 EC50 = 42000.0 nM 4.38 Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 7 EC50 = 69000.0 nM 4.16 Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 8 EC50 = 73000.0 nM 4.14 Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressin... 29397723

Literature References

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

Data from ChEMBL 36 via Core Engine