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Compound Detail

CHEMBL5081008

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CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081008
Phase Preclinical
Structure Type MOL
InChI Key KLRBDAQWQUIZNF-GFCCVEGCSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
1.65
ALogP
4
HBA
3
HBD
105.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O4
MW 302.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

EC50 6 meas. best 7.2
IC50 1 meas. best 5.0
Ki 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 EC50 7.2 7.2 63.0 1
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 EC50 7.03 7.03 93.0 1
Unchecked
CHEMBL612545
 Ki 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 EC50 6.96 6.6767 110.0 3
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 EC50 6.82 6.82 150.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 63.0 nM 7.2 Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes ... 34918931
Glutamate NMDA receptor; Grin1/Grin2a EC50 = 93.0 nM 7.03 Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes ... 34918931
Unchecked Ki = 100.0 nM 7.0 Binding affinity at recombinant GluN1a/GluN2B NMDA receptor (unknown origin) exp... 34918931
Unchecked EC50 = 110.0 nM 6.96 Agonist activity at wild type GluN1/GluN2A NMDA receptor (unknown origin) expres... 34918931
Ionotropic glutamate receptor NMDA 1/2D EC50 = 150.0 nM 6.82 Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes ... 34918931
Unchecked EC50 = 210.0 nM 6.68 Agonist activity at GluN1/GluN2A V783L mutant NMDA receptor (unknown origin) exp... 34918931
Unchecked EC50 = 410.0 nM 6.39 Agonist activity at GluN1/GluN2A V783F mutant NMDA receptor (unknown origin) exp... 34918931
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 10000.0 nM 5.0 Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes ... 34918931

Literature References

PubMed DOI Target Context # Activities
34918931 10.1021/acs.jmedchem.1c01810 Unchecked 11
34918931 10.1021/acs.jmedchem.1c01810 Glutamate NMDA receptor; Grin1/Grin2a 2
34918931 10.1021/acs.jmedchem.1c01810 Glutamate NMDA receptor; Grin1/Grin2b 2
34918931 10.1021/acs.jmedchem.1c01810 Glutamate NMDA receptor; Grin1/Grin2c 2
34918931 10.1021/acs.jmedchem.1c01810 Ionotropic glutamate receptor NMDA 1/2D 2

Data from ChEMBL 36 via Core Engine