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Compound Detail

CHEMBL2030625

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C1CCC(CN2C3CCC2CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030625
Phase Preclinical
Structure Type MOL
InChI Key JVHYCBRRZUMPEJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

193.3
MW (Da)
3.19
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H23N
MW 193.33
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.23

Activity Summary

Ki 6 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.75 7.75 18.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.66 7.66 22.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.57 5.57 2665.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.32 5.32 4738.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.26 5.26 5541.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.21 5.21 6167.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 18.0 nM 7.75 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684
Sigma non-opioid intracellular receptor 1 Ki = 22.0 nM 7.66 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate 22607684
Muscarinic acetylcholine receptor M5 Ki = 2665.0 nM 5.57 Inhibition of M5 muscarinic receptor 22607684
Muscarinic acetylcholine receptor M2 Ki = 4738.0 nM 5.32 Inhibition of M2 muscarinic receptor 22607684
Muscarinic acetylcholine receptor M1 Ki = 5541.0 nM 5.26 Inhibition of M1 muscarinic receptor 22607684
Muscarinic acetylcholine receptor M4 Ki = 6167.0 nM 5.21 Inhibition of M4 muscarinic receptor 22607684

Literature References

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(1B) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(4) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(3) dopamine receptor 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-2C adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2B 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-1B 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 M2 1

Data from ChEMBL 36 via Core Engine