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Compound Detail

CHEMBL301536

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N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301536
Phase Preclinical
Structure Type MOL
InChI Key KNAYYBRIBNEIAL-WNEUIUNWSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.75
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.73
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 C18H19NO4
MW 313.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.80

Activity Summary

Ki 8 meas. best 7.85
EC50 5 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 7.85 7.8333 14.0 3
Glutamate receptor ionotropic, kainate 3
CHEMBL3684
 Ki 6.21 6.21 617.0 2
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 EC50 6.1 6.1 800.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.1 6.1 800.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 EC50 5.6 5.6 2500.0 3
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 4.86 4.8267 13723.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 14.0 nM 7.85 Compound was tested for binding affinity against Ionotropic glutamate receptor i... 10821708
Glutamate receptor ionotropic, kainate 1 Ki = 14.8 nM 7.83 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor ionotropic, kainate 1 Ki = 15.0 nM 7.82 Compound was tested for binding affinity against Ionotropic glutamate receptor i... 10821708
Glutamate receptor ionotropic, kainate 3 Ki = 617.0 nM 6.21 Ability to bind to Ionotropic glutamate receptor ionotropic kainate 3 was evalua... 10821708
Glutamate receptor ionotropic, kainate 3 Ki = 617.0 nM 6.21 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Molecular identity unknown EC50 = 800.0 nM 6.1 Effective concentration required for evoking response in HEK293 cell 10821708
Glutamate receptor ionotropic, kainate 1 EC50 = 800.0 nM 6.1 Compound was tested for agonistic activity on rat dorsal root ganglion neurons (... 10969973
Glutamate receptor ionotropic, kainate 1 EC50 = 2500.0 nM 5.6 Effective concentration against GluR5 expressed in HEK293 cells 10821708
Glutamate receptor ionotropic, kainate 1 EC50 = 2500.0 nM 5.6 Compound was tested for agonistic activity at Glutamate receptor 5 using HEK293 ... 10969973
Glutamate receptor ionotropic, kainate 1 EC50 = 2500.0 nM 5.6 Agonist activity at GluK1 (unknown origin) 23121096
Glutamate receptor ionotropic, kainate 2 Ki = 13723.0 nM 4.86 Compound was tested for binding affinity against human Ionotropic glutamate rece... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 15406.0 nM 4.81 Compound was tested for binding affinity against human Ionotropic glutamate rece... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 15410.0 nM 4.81 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973

Literature References

PubMed DOI Target Context # Activities
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 2 5
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 1 5
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 1 5
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 2 3
23121096 10.1021/jm3011433 Glutamate receptor 1 1
23121096 10.1021/jm3011433 Glutamate receptor ionotropic, kainate 2 1
23121096 10.1021/jm3011433 Glutamate receptor ionotropic, kainate 1 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 3 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 5 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 4 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 2 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 1 1
10821708 10.1021/jm9911682 Unchecked 1
10821708 10.1021/jm9911682 NON-PROTEIN TARGET 1
10821708 10.1021/jm9911682 Molecular identity unknown 1
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 3 1
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 5 1
10821708 10.1021/jm9911682 Glutamate receptor 4 1

Data from ChEMBL 36 via Core Engine