Compound Detail

CHEMBL113660

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O=C(OCC#Cc1cccc(O)c1)c1c(O)nc2cc(Cl)ccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113660
Phase	Preclinical
Structure Type	MOL
InChI Key	TXKRFEXVFJDLHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.8

MW (Da)

3.21

ALogP

HBA

HBD

99.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	IC50	6.77	6.7667	170.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor	IC50	=	170.0	nM	6.77	Binding affinity towards NMDA receptor to displace [3H]-L-689,560 from rat corti...	8230129
Glutamate NMDA receptor	IC50	=	170.0	nM	6.77	In vitro inhibition of [3H]glycine at NMDA receptor	7990104
Glutamate NMDA receptor	IC50	=	175.0	nM	6.76	Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece...	9406596

PubMed	DOI	Target Context	# Activities
7990104	10.1021/jm00050a001	Glutamate NMDA receptor	2
8230129	10.1021/jm00074a020	Glutamate NMDA receptor	1
8230129	10.1021/jm00074a020	Rattus norvegicus	1
8230129	10.1021/jm00074a020	Mus musculus	1
7990104	10.1021/jm00050a001	Mus musculus	1
9406596	10.1021/jm970417o	Albumin	1
9406596	10.1021/jm970417o	Rattus norvegicus	1
9406596	10.1021/jm970417o	Glutamate NMDA receptor	1
9406596	10.1021/jm970417o	No relevant target	1

Data from ChEMBL 36 via Core Engine