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Compound Detail

CHEMBL121461

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C=C(c1cc(C)cc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121461
Phase Preclinical
Structure Type MOL
InChI Key TWCUGUBAYOCHST-LZWOXQAQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.08
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO4
MW 303.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.78

Activity Summary

Ki 2 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 8.02 8.02 9.5 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 6.77 6.77 169.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 2 Ki = 9.5 nM 8.02 Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor... 8809152
Glutamate receptor ionotropic, kainate 2 Ki = 169.3 nM 6.77 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