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Compound Detail

CHEMBL2312399

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

Basic Information

ChEMBL ID CHEMBL2312399
Phase Preclinical
Structure Type MOL
InChI Key ZGOACODHVDVPFP-BDAKNGLRSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
0.14
ALogP
4
HBA
3
HBD
120.9
PSA (Ų)
0.55
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 C12H22N2O5
MW 274.32
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.02

Activity Summary

IC50 4 meas. best 4.54
Ki 3 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 6.38 6.38 413.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 5.48 5.48 3290.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 5.06 5.06 8650.0 1
Unchecked
CHEMBL612545
 IC50 4.54 4.3575 28840.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 413.0 nM 6.38 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 3290.0 nM 5.48 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 8650.0 nM 5.06 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 28840.32 nM 4.54 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 29000.0 nM 4.54 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 66069.34 nM 4.18 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 67000.0 nM 4.17 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088

Literature References

PubMed DOI Target Context # Activities
23414088 10.1021/jm301433m Unchecked 4
23414088 10.1021/jm301433m Excitatory amino acid transporter 3 1
23414088 10.1021/jm301433m Excitatory amino acid transporter 2 1
23414088 10.1021/jm301433m Excitatory amino acid transporter 1 1
23414088 10.1021/jm301433m Glutamate receptor ionotropic, kainate 3 1
23414088 10.1021/jm301433m Glutamate receptor ionotropic, kainate 2 1
23414088 10.1021/jm301433m Glutamate receptor ionotropic, kainate 1 1
23414088 10.1021/jm301433m Glutamate receptor 2 1
23414088 10.1021/jm301433m Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine