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Compound Detail

CHEMBL431657

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C=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431657
Phase Preclinical
Structure Type MOL
InChI Key CYPZJEWCPNTBLO-JZXOWHBKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.64
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.59
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 C19H25NO5
MW 347.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.47

Activity Summary

Ki 2 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 7.63 7.63 23.3 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 6.56 6.56 275.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 2 Ki = 23.3 nM 7.63 Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor... 8809152
Glutamate receptor ionotropic, kainate 2 Ki = 275.3 nM 6.56 Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2 8809152

Literature References

PubMed DOI Target Context # Activities
8809152 10.1021/jm960155a Glutamate receptor ionotropic, kainate 2 5

Data from ChEMBL 36 via Core Engine