Compound Detail

CHEMBL2432054

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CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2432054
Phase	Preclinical
Structure Type	MOL
InChI Key	QQUOSDRKLSIRED-DKSPCFMDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

3.02

ALogP

HBA

HBD

20.3

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.52	7.52	30.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.88	6.88	133.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.31	6.31	487.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.21	6.21	619.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.89	5.89	1301.0	1
Histamine H3 receptor CHEMBL264	Ki	5.69	5.69	2047.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.55	5.55	2793.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.54	5.54	2907.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.07	5.07	8533.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	30.0	nM	7.52	Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells	23981939
Sigma non-opioid intracellular receptor 1	Ki	=	133.0	nM	6.88	Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat...	23981939
Muscarinic acetylcholine receptor M2	Ki	=	487.0	nM	6.31	Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay	23981939
Muscarinic acetylcholine receptor M4	Ki	=	619.0	nM	6.21	Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay	23981939
Muscarinic acetylcholine receptor M3	Ki	=	1301.0	nM	5.89	Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay	23981939
Histamine H3 receptor	Ki	=	2047.0	nM	5.69	Inhibition of histamine H3 receptor (unknown origin) by PDSP assay	23981939
Alpha-2C adrenergic receptor	Ki	=	2793.0	nM	5.55	Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay	23981939
Muscarinic acetylcholine receptor M5	Ki	=	2907.0	nM	5.54	Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay	23981939
Sodium-dependent noradrenaline transporter	Ki	=	8533.0	nM	5.07	Displacement of [3H]-nisoxetine from human NET expressed in HEK cell membranes	23981939

PubMed	DOI	Target Context	# Activities
23981939	10.1016/j.bmc.2013.07.045	Unchecked	4
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 1A	1
23981939	10.1016/j.bmc.2013.07.045	Delta-type opioid receptor	1
23981939	10.1016/j.bmc.2013.07.045	D(1A) dopamine receptor	1
23981939	10.1016/j.bmc.2013.07.045	D(2) dopamine receptor	1
23981939	10.1016/j.bmc.2013.07.045	D(3) 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	Histamine H2 receptor	1
23981939	10.1016/j.bmc.2013.07.045	Histamine H4 receptor	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 7	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 2A	1
23981939	10.1016/j.bmc.2013.07.045	5-hydroxytryptamine receptor 2B	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