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Compound Detail

CHEMBL2030624

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COc1ccc(CN2C3CCC2CC3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030624
Phase Preclinical
Structure Type MOL
InChI Key MFKYGKXYJBKSQN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.83
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21NO2
MW 247.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.47

Activity Summary

Ki 3 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.37 7.37 43.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 43.1 nM 7.37 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684
Unchecked Ki = 43.0 nM 7.37 Binding affinity to sigma-2 opioid receptor (unknown origin) 23734634
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Binding affinity to sigma-1 opioid receptor (unknown origin) 23734634

Literature References

PubMed DOI Target Context # Activities
22607684 10.1016/j.bmcl.2012.04.077 Unchecked 6
23734634 10.1021/jm301545c Unchecked 2
22607684 10.1016/j.bmcl.2012.04.077 D(1A) dopamine receptor 1
23734634 10.1021/jm301545c Sigma non-opioid intracellular receptor 1 1
22607684 10.1016/j.bmcl.2012.04.077 5-hydroxytryptamine receptor 1A 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H4 receptor 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 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 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

Data from ChEMBL 36 via Core Engine