Compound Detail

CHEMBL31049

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COc1ccc(Cc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31049
Phase	Preclinical
Structure Type	MOL
InChI Key	ITPRBCDKYPSWNW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.9

MW (Da)

5.15

ALogP

HBA

HBD

62.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.35

Ki 1 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	IC50	8.35	8.35	4.5	1
Glutamate receptor ionotropic, NMDA 1 CHEMBL330	IC50	8.35	8.35	4.5	1
Glutamate NMDA receptor CHEMBL1907608	Ki	8.29	8.29	5.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, NMDA 1	IC50	=	4.5	nM	8.35	Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitiv...	8182696
Glutamate NMDA receptor	IC50	=	4.5	nM	8.35	Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece...	9406596
Glutamate NMDA receptor	Ki	=	5.12	nM	8.29	Displacement of [3H]MDL-105519 from glycine binding site of NMDA receptor in rat...	19586774

PubMed	DOI	Target Context	# Activities
8182696	10.1021/jm00036a002	Mus musculus	2
9406596	10.1021/jm970417o	Glutamate NMDA receptor	2
8182696	10.1021/jm00036a002	Glutamate receptor ionotropic, NMDA 1	1
8182696	10.1021/jm00036a002	Rattus norvegicus	1
9406596	10.1021/jm970417o	Albumin	1
9406596	10.1021/jm970417o	Mus musculus	1
9406596	10.1021/jm970417o	No relevant target	1
19586774	10.1016/j.bmc.2009.06.014	Glutamate NMDA receptor	1
19586774	10.1016/j.bmc.2009.06.014	No relevant target	1
19586774	10.1016/j.bmc.2009.06.014	Plasma	1

Data from ChEMBL 36 via Core Engine