Compound Detail

CHEMBL2432049

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c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2432049
Phase	Preclinical
Structure Type	MOL
InChI Key	DUZKXKAAUHDBQA-CAUKCHDASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.4

MW (Da)

2.36

ALogP

HBA

HBD

24.9

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.07	8.07	8.6	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.67	7.67	21.5	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.88	5.88	1302.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.81	5.81	1558.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.67	5.67	2119.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.64	5.64	2276.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.55	5.55	2788.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.46	5.46	3442.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.24	5.24	5801.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.0	5.0	9906.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	8.6	nM	8.07	Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells	23981939
Sigma non-opioid intracellular receptor 1	Ki	=	21.5	nM	7.67	Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat...	23981939
Muscarinic acetylcholine receptor M4	Ki	=	1302.0	nM	5.88	Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay	23981939
Sodium-dependent dopamine transporter	Ki	=	1558.0	nM	5.81	Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes	23981939
Muscarinic acetylcholine receptor M3	Ki	=	2119.0	nM	5.67	Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay	23981939
Alpha-1A adrenergic receptor	Ki	=	2276.0	nM	5.64	Inhibition of adrenergic alpha1A receptor (unknown origin) by PDSP assay	23981939
Muscarinic acetylcholine receptor M2	Ki	=	2788.0	nM	5.55	Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay	23981939
Alpha-1B adrenergic receptor	Ki	=	3442.0	nM	5.46	Inhibition of adrenergic alpha1B receptor (unknown origin) by PDSP assay	23981939
Muscarinic acetylcholine receptor M5	Ki	=	5801.0	nM	5.24	Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay	23981939
D(2) dopamine receptor	Ki	=	9906.0	nM	5.0	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	Histamine H3 receptor	1
23981939	10.1016/j.bmc.2013.07.045	Muscarinic acetylcholine receptor M1	1
23981939	10.1016/j.bmc.2013.07.045	Alpha-2A adrenergic receptor	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(1B) dopamine receptor	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	5-hydroxytryptamine receptor 7	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 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

Data from ChEMBL 36 via Core Engine