Compound Detail

CHEMBL2432058

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CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2432058
Phase	Preclinical
Structure Type	MOL
InChI Key	MJOVYQVAQIHDSE-DKSPCFMDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.4

MW (Da)

3.31

ALogP

HBA

HBD

3.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.8	7.8	16.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.11	6.11	773.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.06	6.06	865.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.89	5.89	1274.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.76	5.76	1732.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.57	5.57	2711.0	1
Histamine H2 receptor CHEMBL1941	Ki	5.52	5.52	3038.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.35	5.35	4423.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.29	5.29	5096.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	16.0	nM	7.8	Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells	23981939
Sigma non-opioid intracellular receptor 1	Ki	=	773.0	nM	6.11	Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat...	23981939
Alpha-2C adrenergic receptor	Ki	=	865.0	nM	6.06	Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay	23981939
Alpha-2B adrenergic receptor	Ki	=	1274.0	nM	5.89	Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay	23981939
5-hydroxytryptamine receptor 2A	Ki	=	1732.0	nM	5.76	Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay	23981939
5-hydroxytryptamine receptor 2B	Ki	=	2711.0	nM	5.57	Inhibition of 5-HT2B receptor (unknown origin) by PDSP assay	23981939
Histamine H2 receptor	Ki	=	3038.0	nM	5.52	Inhibition of histamine H2 receptor (unknown origin) by PDSP assay	23981939
5-hydroxytryptamine receptor 7	Ki	=	4423.0	nM	5.35	Inhibition of 5-HT7 receptor (unknown origin) by PDSP assay	23981939
D(2) dopamine receptor	Ki	=	5096.0	nM	5.29	Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay	23981939

PubMed	DOI	Target Context	# Activities
23981939	10.1016/j.bmc.2013.07.045	Unchecked	4
23981939	10.1016/j.bmc.2013.07.045	RAW264.7	2
23981939	10.1016/j.bmc.2013.07.045	Histamine H3 receptor	1
23981939	10.1016/j.bmc.2013.07.045	Muscarinic acetylcholine receptor M2	1
23981939	10.1016/j.bmc.2013.07.045	Beta-1 adrenergic receptor	1
23981939	10.1016/j.bmc.2013.07.045	Beta-2 adrenergic receptor	1
23981939	10.1016/j.bmc.2013.07.045	Beta-3 adrenergic receptor	1
23981939	10.1016/j.bmc.2013.07.045	D(1A) dopamine receptor	1
23981939	10.1016/j.bmc.2013.07.045	D(4) dopamine receptor	1
23981939	10.1016/j.bmc.2013.07.045	GABA-A receptor; agonist GABA site	1
23981939	10.1016/j.bmc.2013.07.045	Histamine H1 receptor	1
23981939	10.1016/j.bmc.2013.07.045	Muscarinic acetylcholine receptor M1	1
23981939	10.1016/j.bmc.2013.07.045	Histamine H4 receptor	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 1A	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 1B	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 1D	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 1E	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 2C	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 3A	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 5A	1

Data from ChEMBL 36 via Core Engine