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Compound Detail

CHEMBL2348224

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C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348224
Phase Preclinical
Structure Type MOL
InChI Key QWPZQJSGAWBTFK-ORZQYIQISA-N
Parent Compound CHEMBL2365742
Active Moiety CHEMBL2365742
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
-0.49
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H12ClNO4
MW 209.63
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 1.66

Activity Summary

EC50 4 meas. best 7.58
Ki 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 8.1 8.1 8.0 1
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 EC50 7.58 7.58 26.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 EC50 7.35 7.35 45.0 1
Unchecked
CHEMBL612545
 Ki 6.96 5.75 110.0 2
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 EC50 6.91 6.91 124.0 1
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 EC50 6.56 6.56 277.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 8.0 nM 8.1 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptosomes 23614571
Ionotropic glutamate receptor NMDA 1/2D EC50 = 26.0 nM 7.58 Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in... 23614571
Glutamate NMDA receptor; Grin1/Grin2b EC50 = 45.0 nM 7.35 Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in... 23614571
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]KA from KA receptor in rat cortical synaptosomes 23614571
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 124.0 nM 6.91 Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in... 23614571
Glutamate NMDA receptor; Grin1/Grin2a EC50 = 277.0 nM 6.56 Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in... 23614571
Unchecked Ki = 29000.0 nM 4.54 Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptosomes 23614571

Literature References

PubMed DOI Target Context # Activities
23614571 10.1021/jm400346a Ionotropic glutamate receptor NMDA 1/2D 2
23614571 10.1021/jm400346a Glutamate NMDA receptor; Grin1/Grin2c 2
23614571 10.1021/jm400346a Glutamate NMDA receptor; Grin1/Grin2b 2
23614571 10.1021/jm400346a Glutamate NMDA receptor; Grin1/Grin2a 2
23614571 10.1021/jm400346a Unchecked 2
23614571 10.1021/jm400346a Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine