Compound Detail

CHEMBL2205836

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COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205836
Phase	Preclinical
Structure Type	MOL
InChI Key	PSBBAGWMKGXQRW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

309.4

MW (Da)

2.00

ALogP

HBA

HBD

32.7

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23NO2
MW	309.41
Aromatic Rings	1
Heavy Atoms	23
NP-Likeness	0.61

Activity Summary

Ki 20 meas. best 7.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.25	7.25	56.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.16	7.16	68.7	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.33	6.33	472.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.27	6.27	533.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.26	6.26	548.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.26	6.26	543.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.18	6.18	666.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.16	6.16	685.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.08	6.08	835.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.07	6.07	855.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.03	6.03	924.0	1
Kappa-type opioid receptor CHEMBL237	Ki	5.96	5.96	1107.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.93	5.93	1166.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.89	5.89	1301.0	1
D(1A) dopamine receptor CHEMBL2056	Ki	5.53	5.53	2979.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.46	5.46	3490.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.46	5.46	3505.0	1
Histamine H1 receptor CHEMBL231	Ki	5.43	5.43	3727.0	1
Mu-type opioid receptor CHEMBL233	Ki	5.27	5.27	5325.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.0	5.0	9905.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	56.9	nM	7.25	Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor	22959245
Sigma non-opioid intracellular receptor 1	Ki	=	68.7	nM	7.16	Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor	22959245
Alpha-1A adrenergic receptor	Ki	=	472.0	nM	6.33	Binding affinity to alpha1A adrenergic	22959245
Alpha-2C adrenergic receptor	Ki	=	533.0	nM	6.27	Binding affinity to alpha2C adrenergic receptor	22959245
Muscarinic acetylcholine receptor M3	Ki	=	543.0	nM	6.26	Binding affinity to M3 muscarinic receptor	22959245
Sodium-dependent serotonin transporter	Ki	=	548.0	nM	6.26	Binding affinity to SERT	22959245
Muscarinic acetylcholine receptor M2	Ki	=	666.0	nM	6.18	Binding affinity to M2 muscarinic receptor	22959245
Muscarinic acetylcholine receptor M4	Ki	=	685.0	nM	6.16	Binding affinity to M4 muscarinic receptor	22959245
5-hydroxytryptamine receptor 2C	Ki	=	835.0	nM	6.08	Binding affinity to 5-HT2C receptor	22959245
5-hydroxytryptamine receptor 2B	Ki	=	855.0	nM	6.07	Binding affinity to 5-HT2B receptor	22959245
Muscarinic acetylcholine receptor M5	Ki	=	924.0	nM	6.03	Binding affinity to M5 muscarinic receptor	22959245
Kappa-type opioid receptor	Ki	=	1107.0	nM	5.96	Binding affinity to kappa opioid receptor	22959245
5-hydroxytryptamine receptor 2A	Ki	=	1166.0	nM	5.93	Binding affinity to 5-HT2A receptor	22959245
Alpha-2A adrenergic receptor	Ki	=	1301.0	nM	5.89	Binding affinity to alpha2A adrenergic receptor	22959245
D(1A) dopamine receptor	Ki	=	2979.0	nM	5.53	Binding affinity to D1 dopamine receptor	22959245
5-hydroxytryptamine receptor 7	Ki	=	3505.0	nM	5.46	Binding affinity to 5-HT7 receptor	22959245
Alpha-1B adrenergic receptor	Ki	=	3490.0	nM	5.46	Binding affinity to alpha1B adrenergic receptor	22959245
Histamine H1 receptor	Ki	=	3727.0	nM	5.43	Binding affinity to Histamine H1 receptor	22959245
Mu-type opioid receptor	Ki	=	5325.0	nM	5.27	Binding affinity to mu opioid receptor	22959245
Sodium-dependent noradrenaline transporter	Ki	=	9905.0	nM	5.0	Binding affinity to NET	22959245

Literature References

PubMed	DOI	Target Context	# Activities
22959245	10.1016/j.bmcl.2012.08.046	Unchecked	2
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent noradrenaline transporter	1
22959245	10.1016/j.bmcl.2012.08.046	Sigma non-opioid intracellular receptor 1	1
22959245	10.1016/j.bmcl.2012.08.046	Alpha-1B adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Alpha-2C adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 2A	1
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent serotonin transporter	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 7	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M2	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M3	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M5	1
22959245	10.1016/j.bmcl.2012.08.046	Alpha-2A adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Kappa-type opioid receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Mu-type opioid receptor	1
22959245	10.1016/j.bmcl.2012.08.046	D(3) dopamine receptor	1
22959245	10.1016/j.bmcl.2012.08.046	D(1A) dopamine receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent dopamine transporter	1
22959245	10.1016/j.bmcl.2012.08.046	Histamine H1 receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 2B	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine