Compound Detail

CHEMBL2205812

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COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205812
Phase	Preclinical
Structure Type	MOL
InChI Key	TWMXGXSGGIIQDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

2.00

ALogP

HBA

HBD

32.7

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 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	15.1	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	7.5	7.5	32.0	1
Unchecked CHEMBL612545	Ki	7.25	7.25	56.9	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.67	6.67	216.0	1
Histamine H2 receptor CHEMBL1941	Ki	6.4	6.4	400.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.39	6.39	407.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.33	6.33	470.0	1
Kappa-type opioid receptor CHEMBL237	Ki	5.8	5.8	1575.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.77	5.77	1704.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.77	5.77	1700.0	1
Histamine H1 receptor CHEMBL231	Ki	5.42	5.42	3839.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.2	5.2	6259.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	15.1	nM	7.82	Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor	22959245
Muscarinic acetylcholine receptor M1	Ki	=	32.0	nM	7.5	Binding affinity to M1 muscarinic receptor	22959245
Unchecked	Ki	=	56.9	nM	7.25	Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor	22959245
Muscarinic acetylcholine receptor M2	Ki	=	216.0	nM	6.67	Binding affinity to M2 muscarinic receptor	22959245
Histamine H2 receptor	Ki	=	400.0	nM	6.4	Binding affinity to Histamine H2 receptor	22959245
Muscarinic acetylcholine receptor M3	Ki	=	407.0	nM	6.39	Binding affinity to M3 muscarinic receptor	22959245
Muscarinic acetylcholine receptor M4	Ki	=	470.0	nM	6.33	Binding affinity to M4 muscarinic receptor	22959245
Kappa-type opioid receptor	Ki	=	1575.0	nM	5.8	Binding affinity to kappa opioid receptor	22959245
Muscarinic acetylcholine receptor M5	Ki	=	1700.0	nM	5.77	Binding affinity to M5 muscarinic receptor	22959245
Alpha-2C adrenergic receptor	Ki	=	1704.0	nM	5.77	Binding affinity to alpha2C adrenergic receptor	22959245
Histamine H1 receptor	Ki	=	3839.0	nM	5.42	Binding affinity to Histamine H1 receptor	22959245
5-hydroxytryptamine receptor 7	Ki	=	6259.0	nM	5.2	Binding affinity to 5-HT7 receptor	22959245

PubMed	DOI	Target Context	# Activities
22959245	10.1016/j.bmcl.2012.08.046	Unchecked	2
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M1	1
22959245	10.1016/j.bmcl.2012.08.046	Sigma non-opioid intracellular receptor 1	1
22959245	10.1016/j.bmcl.2012.08.046	Delta-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	Alpha-1A adrenergic receptor	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	Histamine H2 receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 1B	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 7	1
22959245	10.1016/j.bmcl.2012.08.046	Alpha-2A adrenergic receptor	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 M4	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M5	1
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent noradrenaline transporter	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	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine