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Compound Detail

CHEMBL2312396

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

Basic Information

ChEMBL ID CHEMBL2312396
Phase Preclinical
Structure Type MOL
InChI Key HHHVDWVNPMQYAK-SFYZADRCSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
-0.98
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N2O5
MW 256.26
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.01

Activity Summary

Ki 6 meas. best 7.02
IC50 4 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 7.02 7.02 96.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 6.73 6.73 185.0 1
Glutamate receptor 2
CHEMBL3503
 Ki 5.09 5.09 8050.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 4.85 4.85 14200.0 1
Unchecked
CHEMBL612545
 IC50 4.71 4.5825 19498.5 4
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.39 4.39 40738.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 96.0 nM 7.02 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 185.0 nM 6.73 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor 2 Ki = 8050.0 nM 5.09 Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor exp... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 14200.0 nM 4.85 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 19498.45 nM 4.71 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 20000.0 nM 4.7 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 34673.69 nM 4.46 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 35000.0 nM 4.46 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Glutamate NMDA receptor Ki = 40738.03 nM 4.39 Displacement of [3H]CGP39653 from NMDA receptor in rat brain cortex after 60 min... 23414088
Glutamate NMDA receptor Ki = 41000.0 nM 4.39 Displacement of [3H]CGP39653 from NMDA receptor in rat brain cortex after 60 min... 23414088

Literature References

PubMed DOI Target Context # Activities
23414088 10.1021/jm301433m Unchecked 4
23414088 10.1021/jm301433m Glutamate NMDA receptor 2
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

Data from ChEMBL 36 via Core Engine