Compound Detail

CHEMBL435581

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CNC12CCCCC1Sc1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL435581
Phase	Preclinical
Structure Type	MOL
InChI Key	UJAGPRIPNDJMED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

219.3

MW (Da)

3.15

ALogP

HBA

HBD

12.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	IC50	7.95	7.5267	11.3	3
Rattus norvegicus CHEMBL376	IC50	6.68	6.68	210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor	IC50	=	11.3	nM	7.95	Binding affinity towards PCP site of the NMDA receptor was measured by displacem...	8336337
Glutamate NMDA receptor	IC50	=	11.3	nM	7.95	Evaluated for their affinity at the PCP site for displacement of [3H]TCP in rat ...	8459395
Glutamate NMDA receptor	IC50	=	210.0	nM	6.68	Ability to inhibit glutamate induced accumulation of [45 [Ca2+]] in cultured rat...	8336337
Rattus norvegicus	IC50	=	210.0	nM	6.68	Compound was evaluated for the inhibition of glutamate-stimulated calcium influx...	8459395

PubMed	DOI	Target Context	# Activities
8336337	10.1021/jm00066a007	Glutamate NMDA receptor	3
8459395	10.1021/jm00058a002	Glutamate NMDA receptor	1
8459395	10.1021/jm00058a002	Rattus norvegicus	1
8459395	10.1021/jm00058a002	Mus musculus	1

Data from ChEMBL 36 via Core Engine