Compound Detail

CHEMBL2030626

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C1CC2CCC1N2CC12C3C4C5C3C1C5C42

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2030626
Phase	Preclinical
Structure Type	MOL
InChI Key	TWUZJTIHFYRNSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

213.3

MW (Da)

1.98

ALogP

HBA

HBD

3.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	8.15	8.15	7.0	1
Unchecked CHEMBL612545	Ki	7.75	7.75	18.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.18	6.18	661.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.16	6.16	696.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.1	6.1	802.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.96	5.96	1098.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.37	5.37	4264.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.37	5.37	4241.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.1	5.1	7958.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	7.0	nM	8.15	Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate	22607684
Unchecked	Ki	=	18.0	nM	7.75	Displacement of [3H]DTG from sigma2 receptor in human PC12 cells	22607684
Muscarinic acetylcholine receptor M3	Ki	=	661.0	nM	6.18	Inhibition of M3 muscarinic receptor	22607684
Muscarinic acetylcholine receptor M2	Ki	=	696.0	nM	6.16	Inhibition of M2 muscarinic receptor	22607684
Muscarinic acetylcholine receptor M5	Ki	=	802.0	nM	6.1	Inhibition of M5 muscarinic receptor	22607684
Muscarinic acetylcholine receptor M4	Ki	=	1098.0	nM	5.96	Inhibition of M4 muscarinic receptor	22607684
Alpha-2B adrenergic receptor	Ki	=	4241.0	nM	5.37	Inhibition of alpha2B adrenergic receptor	22607684
Alpha-2C adrenergic receptor	Ki	=	4264.0	nM	5.37	Inhibition of alpha2C adrenergic receptor	22607684
Muscarinic acetylcholine receptor M1	Ki	=	7958.0	nM	5.1	Inhibition of M1 muscarinic receptor	22607684

PubMed	DOI	Target Context	# Activities
22607684	10.1016/j.bmcl.2012.04.077	Unchecked	6
22607684	10.1016/j.bmcl.2012.04.077	Mu-type opioid receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Sigma non-opioid intracellular receptor 1	1
22607684	10.1016/j.bmcl.2012.04.077	D(2) dopamine receptor	1
22607684	10.1016/j.bmcl.2012.04.077	D(1A) dopamine receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Beta-3 adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Beta-2 adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Beta-1 adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Alpha-2A adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Alpha-1D adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Alpha-1A adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Muscarinic acetylcholine receptor M5	1
22607684	10.1016/j.bmcl.2012.04.077	Muscarinic acetylcholine receptor M4	1
22607684	10.1016/j.bmcl.2012.04.077	Muscarinic acetylcholine receptor M3	1
22607684	10.1016/j.bmcl.2012.04.077	Muscarinic acetylcholine receptor M2	1
22607684	10.1016/j.bmcl.2012.04.077	Muscarinic acetylcholine receptor M1	1
22607684	10.1016/j.bmcl.2012.04.077	Sodium-dependent dopamine transporter	1
22607684	10.1016/j.bmcl.2012.04.077	D(3) dopamine receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Alpha-2C adrenergic receptor	1
22607684	10.1016/j.bmcl.2012.04.077	Alpha-2B adrenergic receptor	1

Data from ChEMBL 36 via Core Engine