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Compound Detail

CHEMBL299180

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

Basic Information

ChEMBL ID CHEMBL299180
Phase Preclinical
Structure Type MOL
InChI Key AYWSXMRAQKWRMH-ZAXDUSRUSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
0.46
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.56
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 C9H15NO4
MW 201.22
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.43

Activity Summary

Ki 7 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 7.26 7.26 54.4 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3684
 Ki 6.29 6.29 518.0 1
Glutamate receptor 1
CHEMBL2009
 Ki 6.16 6.16 700.0 1
Glutamate receptor 2
CHEMBL4016
 Ki 5.43 5.43 3700.0 1
Glutamate receptor 4
CHEMBL3190
 Ki 5.25 5.25 5600.0 1
Glutamate receptor ionotropic, kainate 5
CHEMBL2675
 Ki 5.12 5.12 7500.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 4.08 4.08 82500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 54.4 nM 7.26 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor ionotropic, kainate 3 Ki = 518.0 nM 6.29 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor 1 Ki = 700.0 nM 6.16 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor 2 Ki = 3700.0 nM 5.43 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor 4 Ki = 5600.0 nM 5.25 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor ionotropic, kainate 5 Ki = 7500.0 nM 5.12 Binding affinity of compound was determined against KA2 using cell membranes pre... 10969973
Glutamate receptor ionotropic, kainate 2 Ki = 82500.0 nM 4.08 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973

Literature References

PubMed DOI Target Context # Activities
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 1 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 2 1
10969973 10.1016/s0960-894x(00)00346-2 Unchecked 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 1 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 2 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 4 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 ionotropic, kainate 3 1

Data from ChEMBL 36 via Core Engine