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Compound Detail

CHEMBL2397256

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COc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397256
Phase Preclinical
Structure Type MOL
InChI Key WXYIEYRLRWZLSM-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
5.18
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClNO4
MW 437.92
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

EC50 6 meas. best 6.0
IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 IC50 6.1 6.1 800.0 1
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 EC50 6.0 6.0 1000.0 3
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 EC50 5.9 5.8933 1258.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2C IC50 = 800.0 nM 6.1 Cell-Based Assay: The assay involves using a cell line that expresses the NR1 su... -
Ionotropic glutamate receptor NMDA 1/2D EC50 = 1000.0 nM 6.0 Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of gl... 23627311
Ionotropic glutamate receptor NMDA 1/2D EC50 = 1000.0 nM 6.0 Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expresse... 28586221
Ionotropic glutamate receptor NMDA 1/2D EC50 = 1000.0 nM 6.0 Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor express... 32538088
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 1258.93 nM 5.9 Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor express... 32538088
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 1300.0 nM 5.89 Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of gl... 23627311
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 1300.0 nM 5.89 Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expresse... 28586221

Literature References

PubMed DOI Target Context # Activities
23627311 10.1021/jm400177t Ionotropic glutamate receptor NMDA 1/2D 3
23627311 10.1021/jm400177t Glutamate NMDA receptor; Grin1/Grin2c 3
28586221 10.1021/acs.jmedchem.7b00239 Glutamate NMDA receptor; Grin1/Grin2c 3
28586221 10.1021/acs.jmedchem.7b00239 Ionotropic glutamate receptor NMDA 1/2D 3
32538088 10.1021/acs.jmedchem.9b01733 Glutamate NMDA receptor; Grin1/Grin2c 3
32538088 10.1021/acs.jmedchem.9b01733 Ionotropic glutamate receptor NMDA 1/2D 3
23627311 10.1021/jm400177t Glutamate receptor 1 1
23627311 10.1021/jm400177t Glutamate NMDA receptor; Grin1/Grin2b 1
23627311 10.1021/jm400177t Glutamate NMDA receptor; Grin1/Grin2a 1
28586221 10.1021/acs.jmedchem.7b00239 Glutamate NMDA receptor; Grin1/Grin2b 1
32538088 10.1021/acs.jmedchem.9b01733 Glutamate NMDA receptor; Grin1/Grin2a 1
32538088 10.1021/acs.jmedchem.9b01733 Glutamate NMDA receptor; Grin1/Grin2b 1

Data from ChEMBL 36 via Core Engine