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Compound Detail

CHEMBL59284

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COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59284
Phase Preclinical
Structure Type MOL
InChI Key NHFLJQCBAJUWAE-XCOQAZTISA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
1.60
ALogP
4
HBA
3
HBD
109.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO5
MW 293.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.75

Activity Summary

Ki 6 meas. best 7.58
EC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 7.58 7.55 26.0 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3684
 Ki 7.38 7.38 42.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 7.32 7.29 48.0 3
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 EC50 5.89 5.89 1300.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 EC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 26.0 nM 7.58 Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 ... 10821708
Glutamate receptor ionotropic, kainate 1 Ki = 30.0 nM 7.52 Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 ... 10821708
Glutamate receptor ionotropic, kainate 3 Ki = 42.0 nM 7.38 Compound was tested for binding affinity against human Ionotropic glutamate rece... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 48.0 nM 7.32 Compound was tested for binding affinity against human Ionotropic glutamate rece... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 48.0 nM 7.32 Binding affinity against human ionotropic glutamate receptor ionotropic kainate ... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 59.0 nM 7.23 Binding affinity against human ionotropic glutamate receptor ionotropic kainate ... 10821708
Glutamate receptor ionotropic, kainate 2 EC50 = 1300.0 nM 5.89 Effective concentration against human GluR6 expressed in HEK293 cells 10821708
Glutamate receptor ionotropic, kainate 1 EC50 = 3300.0 nM 5.48 Effective concentration against GluR5 expressed in HEK293 cells 10821708

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 4
10821708 10.1021/jm9911682 Glutamate receptor 1 1
10821708 10.1021/jm9911682 Glutamate receptor 2 1
10821708 10.1021/jm9911682 Glutamate receptor 4 1
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 5 1
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 3 1
10821708 10.1021/jm9911682 Molecular identity unknown 1
10821708 10.1021/jm9911682 NON-PROTEIN TARGET 1
10821708 10.1021/jm9911682 Unchecked 1

Data from ChEMBL 36 via Core Engine