Compound Detail

CHEMBL4643145

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Cc1ccc(CN2CCCN(C(=O)c3ccncc3)CC2)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4643145
Phase	Preclinical
Structure Type	MOL
InChI Key	PJAULXQZQOWEPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

3.05

ALogP

HBA

HBD

36.4

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, NMDA 2B CHEMBL1904	Ki	6.94	6.94	116.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	6.59	6.59	254.0	1
Sigma intracellular receptor 2 CHEMBL4105864	Ki	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, NMDA 2B	Ki	=	116.0	nM	6.94	Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in mouse L...	32435366
Sigma non-opioid intracellular receptor 1	Ki	=	254.0	nM	6.59	Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain me...	32435366
Sigma intracellular receptor 2	Ki	=	2000.0	nM	5.7	Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver memb...	32435366

PubMed	DOI	Target Context	# Activities
32435366	10.1021/acsmedchemlett.9b00524	Sigma non-opioid intracellular receptor 1	1
32435366	10.1021/acsmedchemlett.9b00524	Sigma intracellular receptor 2	1
32435366	10.1021/acsmedchemlett.9b00524	Glutamate receptor ionotropic, NMDA 2B	1

Data from ChEMBL 36 via Core Engine