Compound Detail

CHEMBL138837

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CCOC1(OCC)C2c3ccccc3C(C1C)[n+]1ccccc12.[O-][Cl+3]([O-])([O-])[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL138837
Phase	Preclinical
Structure Type	MOL
InChI Key	TUGPDXAPJFDXIS-UHFFFAOYSA-M
Parent Compound	CHEMBL1180699
Active Moiety	CHEMBL1180699

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

3.43

ALogP

HBA

HBD

22.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.09

Ki 2 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	Ki	7.47	7.205	34.0	2
Mus musculus CHEMBL375	IC50	6.09	6.015	810.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor	Ki	=	34.0	nM	7.47	Binding affinity was determined towards NMDA receptor using [3H]thienylcyclidine...	7528282
Glutamate NMDA receptor	Ki	=	115.0	nM	6.94	Binding affinity was determined towards NMDA receptor using [3H]TCP as radioliga...	7528282
Mus musculus	IC50	=	810.0	nM	6.09	In vitro neuroprotective efficacy determined to protect cultured mouse cortical ...	7528282
Mus musculus	IC50	=	1160.0	nM	5.94	In vitro neuroprotective efficacy determined to protect cultured mouse cortical ...	7528282

PubMed	DOI	Target Context	# Activities
7528282	10.1021/jm00052a003	Glutamate NMDA receptor	2
7528282	10.1021/jm00052a003	Mus musculus	2

Data from ChEMBL 36 via Core Engine