Compound Detail

CHEMBL2205813

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COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205813
Phase	Preclinical
Structure Type	MOL
InChI Key	FOTUXOOYRRRHFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

2.01

ALogP

HBA

HBD

41.9

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.82	7.82	15.0	1
Unchecked CHEMBL612545	Ki	6.97	6.97	107.0	1
Histamine H2 receptor CHEMBL1941	Ki	6.13	6.13	743.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.02	6.02	950.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.87	5.87	1348.0	1
Kappa-type opioid receptor CHEMBL237	Ki	5.68	5.68	2080.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.65	5.65	2254.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.63	5.63	2338.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.36	5.36	4347.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.35	5.35	4480.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.26	5.26	5466.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	15.0	nM	7.82	Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor	22959245
Unchecked	Ki	=	107.0	nM	6.97	Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor	22959245
Histamine H2 receptor	Ki	=	743.0	nM	6.13	Binding affinity to Histamine H2 receptor	22959245
5-hydroxytryptamine receptor 2A	Ki	=	950.0	nM	6.02	Binding affinity to 5-HT2A receptor	22959245
Muscarinic acetylcholine receptor M2	Ki	=	1348.0	nM	5.87	Binding affinity to M2 muscarinic receptor	22959245
Kappa-type opioid receptor	Ki	=	2080.0	nM	5.68	Binding affinity to kappa opioid receptor	22959245
5-hydroxytryptamine receptor 2B	Ki	=	2254.0	nM	5.65	Binding affinity to 5-HT2B receptor	22959245
Muscarinic acetylcholine receptor M4	Ki	=	2338.0	nM	5.63	Binding affinity to M4 muscarinic receptor	22959245
Alpha-2C adrenergic receptor	Ki	=	4347.0	nM	5.36	Binding affinity to alpha2C adrenergic receptor	22959245
5-hydroxytryptamine receptor 2C	Ki	=	4480.0	nM	5.35	Binding affinity to 5-HT2C receptor	22959245
D(3) dopamine receptor	Ki	=	5466.0	nM	5.26	Binding affinity to D3 dopamine receptor	22959245

PubMed	DOI	Target Context	# Activities
22959245	10.1016/j.bmcl.2012.08.046	Unchecked	3
22959245	10.1016/j.bmcl.2012.08.046	Alpha-2B adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Sigma non-opioid intracellular receptor 1	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M5	1
22959245	10.1016/j.bmcl.2012.08.046	Delta-type opioid receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Alpha-1D adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 1A	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 1D	1
22959245	10.1016/j.bmcl.2012.08.046	Alpha-1A adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent noradrenaline transporter	1
22959245	10.1016/j.bmcl.2012.08.046	Mu-type opioid receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 2C	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	Muscarinic acetylcholine receptor M2	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M4	1
22959245	10.1016/j.bmcl.2012.08.046	Kappa-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(4) dopamine receptor	1
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine