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Compound Detail

CHEMBL52124

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CCOC1(OCC)C2c3ccccc3C([n+]3ccccc32)C1(C)C.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52124
Phase Preclinical
Structure Type MOL
InChI Key RAEOHAGJDWNAEH-UHFFFAOYSA-M
Parent Compound CHEMBL419052
Active Moiety CHEMBL419052
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.82
ALogP
2
HBA
0
HBD
22.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClNO2
MW 359.90
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.27

Activity Summary

IC50 5 meas. best 9.59
Ki 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 9.59 7.7625 0.3 4
Glutamate NMDA receptor
CHEMBL1907608
 Ki 8.4 8.204 4.0 5
ADMET
CHEMBL612558
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 0.26 nM 9.59 Electrophysiological responses in open channel block to NMDA were recorded in 13... 7528282
Glutamate NMDA receptor Ki = 4.0 nM 8.4 Binding affinity was determined towards NMDA receptor using [3H]thienylcyclidine... 7528282
Glutamate NMDA receptor Ki = 5.3 nM 8.28 Binding affinity at TCP site of NMDA receptor was determined in rat brain homoge... 7837234
Glutamate NMDA receptor Ki = 5.3 nM 8.28 Binding affinity against phencyclidine (PCP) site of N-methyl-D-aspartate glutam... 7752207
Glutamate NMDA receptor Ki = 8.0 nM 8.1 Binding affinity was determined towards NMDA receptor using [3H]thienylcyclidine... 7528282
Glutamate NMDA receptor Ki = 11.0 nM 7.96 Binding affinity was determined towards NMDA receptor using [3H]thienylcyclidine... 7528282
Mus musculus IC50 = 26.0 nM 7.58 In vitro neuroprotective efficacy determined to protect cultured mouse cortical ... 7528282
Mus musculus IC50 = 50.0 nM 7.3 In vitro neuroprotective efficacy determined to protect cultured mouse cortical ... 7528282
ADMET IC50 = 60.0 nM 7.22 Neuroprotection was determined against NMDA induced cell death in cultured mouse... 7752207
Mus musculus IC50 = 260.0 nM 6.58 NMDA antagonistic activity was evaluated in vivo in cultured mouse cortical neur... 7837234

Literature References

PubMed DOI Target Context # Activities
7528282 10.1021/jm00052a003 Unchecked 9
7837234 10.1021/jm00001a006 Mus musculus 4
7528282 10.1021/jm00052a003 Mus musculus 4
7528282 10.1021/jm00052a003 Glutamate NMDA receptor 3
7528282 10.1021/jm00052a003 Beta-adrenergic receptor 2
7528282 10.1021/jm00052a003 Sigma non-opioid intracellular receptor 1 2
7528282 10.1021/jm00052a003 D(2) dopamine receptor 2
7528282 10.1021/jm00052a003 D(1A) dopamine receptor 2
7528282 10.1021/jm00052a003 Histamine H1 receptor 2
7528282 10.1021/jm00052a003 Muscarinic acetylcholine receptor 2
7528282 10.1021/jm00052a003 Alpha-2 adrenergic receptor 2
7528282 10.1021/jm00052a003 Alpha-1 adrenergic receptor 2
7528282 10.1021/jm00052a003 Opioid receptor 2
7837234 10.1021/jm00001a006 Glutamate NMDA receptor 1
7837234 10.1021/jm00001a006 No relevant target 1
7752207 10.1021/jm00010a028 Glutamate NMDA receptor 1
7752207 10.1021/jm00010a028 ADMET 1

Data from ChEMBL 36 via Core Engine