Compound Detail

CHEMBL2205825

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COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205825
Phase	Preclinical
Structure Type	MOL
InChI Key	GYKFQDQFKGGVKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

1.96

ALogP

HBA

HBD

32.7

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.56	7.56	27.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	6.99	6.99	102.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.7	6.7	200.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.21	6.21	617.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.18	6.18	659.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.91	5.91	1225.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.9	5.9	1248.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.83	5.83	1491.0	1
Mu-type opioid receptor CHEMBL233	Ki	5.67	5.67	2137.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.24	5.24	5813.0	1
Histamine H2 receptor CHEMBL1941	Ki	5.14	5.14	7267.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	27.3	nM	7.56	Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor	22959245
Sigma non-opioid intracellular receptor 1	Ki	=	102.33	nM	6.99	Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain	23414839
Sigma non-opioid intracellular receptor 1	Ki	=	200.0	nM	6.7	Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor	22959245
Kappa-type opioid receptor	Ki	=	617.0	nM	6.21	Binding affinity to kappa opioid receptor	22959245
Muscarinic acetylcholine receptor M4	Ki	=	659.0	nM	6.18	Binding affinity to M4 muscarinic receptor	22959245
Muscarinic acetylcholine receptor M3	Ki	=	1225.0	nM	5.91	Binding affinity to M3 muscarinic receptor	22959245
Muscarinic acetylcholine receptor M2	Ki	=	1248.0	nM	5.9	Binding affinity to M2 muscarinic receptor	22959245
Alpha-2C adrenergic receptor	Ki	=	1491.0	nM	5.83	Binding affinity to alpha2C adrenergic receptor	22959245
Mu-type opioid receptor	Ki	=	2137.0	nM	5.67	Binding affinity to mu opioid receptor	22959245
Muscarinic acetylcholine receptor M5	Ki	=	5813.0	nM	5.24	Binding affinity to M5 muscarinic receptor	22959245
Histamine H2 receptor	Ki	=	7267.0	nM	5.14	Binding affinity to Histamine H2 receptor	22959245

PubMed	DOI	Target Context	# Activities
22959245	10.1016/j.bmcl.2012.08.046	Unchecked	2
23414839	10.1016/j.bmcl.2013.01.069	Sigma non-opioid intracellular receptor 1	2
22959245	10.1016/j.bmcl.2012.08.046	Histamine H2 receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 6	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 7	1
22959245	10.1016/j.bmcl.2012.08.046	Sodium-dependent serotonin transporter	1
22959245	10.1016/j.bmcl.2012.08.046	Muscarinic acetylcholine receptor M1	1
22959245	10.1016/j.bmcl.2012.08.046	Delta-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	Alpha-2A adrenergic receptor	1
22959245	10.1016/j.bmcl.2012.08.046	5-hydroxytryptamine receptor 1B	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	Mu-type opioid receptor	1

Data from ChEMBL 36 via Core Engine