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Compound Detail

CHEMBL2030634

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C1CCC(CN2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030634
Phase Preclinical
Structure Type MOL
InChI Key ADGIWWYGVBZYMC-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

167.3
MW (Da)
2.66
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.61
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 C11H21N
MW 167.30
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -1.00

Activity Summary

Ki 4 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.29 7.29 51.0 1
Unchecked
CHEMBL612545
 Ki 6.39 6.39 410.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.06 6.06 862.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.57 5.57 2691.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 51.0 nM 7.29 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate 22607684
Unchecked Ki = 410.0 nM 6.39 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684
Alpha-2C adrenergic receptor Ki = 862.0 nM 6.06 Inhibition of alpha2C adrenergic receptor 22607684
Muscarinic acetylcholine receptor M5 Ki = 2691.0 nM 5.57 Inhibition of M5 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 Histamine H2 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H1 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Sodium-dependent dopamine transporter 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-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 D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine