Compound Detail

CHEMBL114610

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Oc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL114610
Phase	Preclinical
Structure Type	MOL
InChI Key	CBQHDIDBKFOQCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.1

MW (Da)

4.33

ALogP

HBA

HBD

73.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

Ki 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	IC50	7.96	7.46	11.0	2
Glutamate NMDA receptor CHEMBL1907608	Ki	7.89	7.89	13.0	1
Glutamate receptor ionotropic, NMDA 1 CHEMBL330	IC50	7.89	7.89	13.0	1
Glutamate receptor ionotropic, NMDA 2C CHEMBL401	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor	IC50	=	11.0	nM	7.96	In vitro inhibition of [3H]glycine at NMDA receptor	7990104
Glutamate receptor ionotropic, NMDA 1	IC50	=	13.0	nM	7.89	Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor ...	9526557
Glutamate NMDA receptor	Ki	=	13.0	nM	7.89	Ability to displace strychnine-insensitive [3H]glycine binding to N-methyl-D-asp...	1326635
Glutamate NMDA receptor	IC50	=	110.0	nM	6.96	Inhibition of [3H]MK-801 binding to a N-methyl-D-aspartate glutamate receptor in...	1326635
Glutamate receptor ionotropic, NMDA 2C	IC50	=	2100.0	nM	5.68	Compound was evaluated for in vitro inhibition of spinal cord at NMDA receptor.	7990104

PubMed	DOI	Target Context	# Activities
1326635	10.1021/jm00096a019	Glutamate NMDA receptor	2
9526557	10.1021/jm970416w	Glutamate receptor ionotropic, NMDA 1	1
7990104	10.1021/jm00050a001	Glutamate NMDA receptor	1
7990104	10.1021/jm00050a001	Glutamate receptor ionotropic, NMDA 2C	1

Data from ChEMBL 36 via Core Engine