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Compound Detail

CHEMBL61997

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

Basic Information

ChEMBL ID CHEMBL61997
Phase Preclinical
Structure Type MOL
InChI Key KXVTWKUIWACPEZ-RITPCOANSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

189.2
MW (Da)
0.29
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H15NO4
MW 189.21
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.83

Activity Summary

Ki 8 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 6.91 6.91 123.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3683
 Ki 5.61 5.61 2450.0 1
Excitatory amino acid transporter 1
CHEMBL3085
 Ki 4.99 4.94 10232.9 2
Excitatory amino acid transporter 2
CHEMBL4973
 Ki 4.68 4.67 20893.0 2
Excitatory amino acid transporter 3
CHEMBL2721
 Ki 4.5 4.5 31622.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 123.0 nM 6.91 Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 ... 10821708
Glutamate receptor ionotropic, kainate 2 Ki = 2450.0 nM 5.61 Binding affinity against human ionotropic glutamate receptor ionotropic kainate ... 10821708
Excitatory amino acid transporter 1 Ki = 10232.93 nM 4.99 Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay 16335922
Excitatory amino acid transporter 1 Ki = 13000.0 nM 4.89 Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay 16335922
Excitatory amino acid transporter 2 Ki = 20892.96 nM 4.68 Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay 16335922
Excitatory amino acid transporter 2 Ki = 22000.0 nM 4.66 Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay 16335922
Excitatory amino acid transporter 3 Ki = 32000.0 nM 4.5 Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay 16335922
Excitatory amino acid transporter 3 Ki = 31622.78 nM 4.5 Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay 16335922

Literature References

PubMed DOI Target Context # Activities
16335922 10.1021/jm050597z Excitatory amino acid transporter 2 2
16335922 10.1021/jm050597z Excitatory amino acid transporter 3 2
16335922 10.1021/jm050597z Excitatory amino acid transporter 1 2
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 1 1
10821708 10.1021/jm9911682 Glutamate receptor ionotropic, kainate 2 1
10821708 10.1021/jm9911682 Unchecked 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 4 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 1 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine