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Compound Detail

CHEMBL58590

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

Basic Information

ChEMBL ID CHEMBL58590
Phase Preclinical
Structure Type MOL
InChI Key NAVAGRCBXRSPTH-QNDCKANFSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.7
MW (Da)
2.25
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.72
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 C14H16ClNO4
MW 297.74
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.67

Activity Summary

Ki 5 meas. best 8.1
EC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 8.1 8.1 8.0 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3684
 Ki 6.37 6.37 423.0 1
Molecular identity unknown
CHEMBL612546
 EC50 5.8 5.8 1600.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 EC50 5.55 5.55 2800.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 5.41 5.37 3859.0 2
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 EC50 4.15 4.15 70800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 8.0 nM 8.1 Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 ... 10821708
Glutamate receptor ionotropic, kainate 1 Ki = 8.0 nM 8.1 Compound was tested for binding affinity against Ionotropic glutamate receptor i... 10821708
Glutamate receptor ionotropic, kainate 3 Ki = 423.0 nM 6.37 Ability to bind to Ionotropic glutamate receptor ionotropic kainate 3 was evalua... 10821708
Molecular identity unknown EC50 = 1600.0 nM 5.8 Effective concentration required for evoking response in HEK293 cell 10821708
Glutamate receptor ionotropic, kainate 1 EC50 = 2800.0 nM 5.55 Effective concentration required for evoking response in HEK293 cell 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 3859.0 nM 5.41 Compound was tested for binding affinity against human Ionotropic glutamate rece... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 4649.0 nM 5.33 Compound was tested for binding affinity against human Ionotropic glutamate rece... 10821708
Glutamate receptor ionotropic, kainate 2 EC50 = 70800.0 nM 4.15 Effective concentration against human GluR6 expressed in HEK293 cells 10821708

Literature References

PubMed DOI Target Context # Activities
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 1 4
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 2 4
10821708 10.1021/jm9911682 Glutamate receptor 1 1
10821708 10.1021/jm9911682 Glutamate receptor 2 1
10821708 10.1021/jm9911682 Glutamate receptor 3 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