Compound Detail

CHEMBL468929

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N#CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468929
Phase	Preclinical
Structure Type	MOL
InChI Key	JHTMCOQNMIGDFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

3.91

ALogP

HBA

HBD

36.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	9.07	9.07	0.9	1
Unchecked CHEMBL612545	Ki	6.57	6.57	268.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	0.86	nM	9.07	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me...	19394833
Unchecked	Ki	=	268.0	nM	6.57	Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver homog...	19394833

PubMed	DOI	Target Context	# Activities
19394833	10.1016/j.bmc.2009.03.060	Unchecked	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 1A2	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 2B6	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 2C8	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 2C9	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 2C19	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 2D6	2
19394833	10.1016/j.bmc.2009.03.060	Cytochrome P450 3A4	2
19394833	10.1016/j.bmc.2009.03.060	Sigma non-opioid intracellular receptor 1	1
19394833	10.1016/j.bmc.2009.03.060	Liver microsomes	1

Data from ChEMBL 36 via Core Engine