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Compound Detail

CHEMBL3114673

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N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114673
Phase Preclinical
Structure Type MOL
InChI Key BGOFVWMHMQISHB-NKUHCKNESA-N
8
Targets
36
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
0.21
ALogP
6
HBA
5
HBD
167.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18NO8P
MW 347.26
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.25

Activity Summary

EC50 36 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 7.62 5.76 24.0 7
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 EC50 5.66 4.7993 2180.0 14
Metabotropic glutamate receptor 6
CHEMBL3842
 EC50 5.38 5.38 4200.0 1
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.38 5.38 4200.0 1
Metabotropic glutamate receptor 7
CHEMBL3879
 EC50 4.94 4.6514 11600.0 7
Metabotropic glutamate receptor 8
CHEMBL2718
 EC50 4.54 4.54 29200.0 1
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 4.54 4.54 29200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 EC50 = 24.0 nM 7.62 Agonist activity against rat mGlu4 K74A mutant 38691510
Metabotropic glutamate receptor 4 EC50 = 110.0 nM 6.96 Pharmacological Assay: Metabotropic glutamate receptors were transiently transfe... -
Metabotropic glutamate receptor 4 EC50 = 110.0 nM 6.96 Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 4 EC50 = 833.0 nM 6.08 Agonist activity against wild type rat mGlu4 38691510
Unchecked EC50 = 2180.0 nM 5.66 Agonist activity at rat mGlu7 loop beta10-alpha7 region 38691510
Unchecked EC50 = 2560.0 nM 5.59 Agonist activity at rat mGlu7 N74K/loop 4 region 38691510
Unchecked EC50 = 3680.0 nM 5.43 Agonist activity at rat mGlu4 loop beta-10-alpha7 region 38691510
Metabotropic glutamate receptor 6 EC50 = 4200.0 nM 5.38 Pharmacological Assay: Metabotropic glutamate receptors were transiently transfe... -
Metabotropic glutamate receptor 6 EC50 = 4200.0 nM 5.38 Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressin... 29397723
Metabotropic glutamate receptor 4 EC50 = 4910.0 nM 5.31 Agonist activity at rat mGlu4 R258A mutant 38691510
Unchecked EC50 = 7000.0 nM 5.16 Agonist activity at rat mGlu4 R258Q/D262/R263 mutant 38691510
Metabotropic glutamate receptor 4 EC50 = 9070.0 nM 5.04 Agonist activity against rat mGlu4 R60A mutant 38691510
Unchecked EC50 = 10964.78 nM 4.96 Agonist activity at rat mGlu7 S229A mutant 38691510
Metabotropic glutamate receptor 7 EC50 = 11600.0 nM 4.94 Pharmacological Assay: Metabotropic glutamate receptors were transiently transfe... -
Unchecked EC50 = 13900.0 nM 4.86 Agonist activity at rat mGlu7 Q258R/D262/R263 mutant 38691510
Unchecked EC50 = 14500.0 nM 4.84 Agonist activity at rat mGlu7 S229A mutant 38691510
Metabotropic glutamate receptor 7 EC50 = 18200.0 nM 4.74 Agonist activity at rat mGlu7 Q258A mutant 38691510
Unchecked EC50 = 18197.01 nM 4.74 Agonist activity at rat mGlu7 S237A mutant 38691510
Unchecked EC50 = 18300.0 nM 4.74 Agonist activity at rat mGlu7 S237A mutant 38691510
Metabotropic glutamate receptor 4 EC50 = 18500.0 nM 4.73 Agonist activity against rat mGlu4 S160D mutant 38691510

Literature References

PubMed DOI Target Context # Activities
38691510 10.1021/acs.jmedchem.3c01924 Unchecked 17
38691510 10.1021/acs.jmedchem.3c01924 Metabotropic glutamate receptor 7 9
38691510 10.1021/acs.jmedchem.3c01924 Metabotropic glutamate receptor 4 6
24900783 10.1021/ml400338f Unchecked 3
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 6 1
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 4 1
29397723 10.1021/acs.jmedchem.7b01438 Metabotropic glutamate receptor 8 1
29397723 10.1021/acs.jmedchem.7b01438 Unchecked 1

Data from ChEMBL 36 via Core Engine