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Compound Detail

CHEMBL2205816

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OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205816
Phase Preclinical
Structure Type MOL
InChI Key ABONQAUMSMWLEK-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
1.38
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O
MW 280.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

Ki 14 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.57 7.57 26.8 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.68 6.68 209.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.06 6.06 872.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.02 6.02 956.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.93 5.93 1170.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.74 5.74 1835.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.53 5.53 2961.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 26.8 nM 7.57 Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor 22959245
Unchecked Ki = 26.8 nM 7.57 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Muscarinic acetylcholine receptor M3 Ki = 209.0 nM 6.68 Binding affinity to M3 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M3 Ki = 209.0 nM 6.68 Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M2 Ki = 872.0 nM 6.06 Binding affinity to M2 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M2 Ki = 872.0 nM 6.06 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
5-hydroxytryptamine receptor 1B Ki = 956.0 nM 6.02 Binding affinity to 5-HT1B receptor 22959245
5-hydroxytryptamine receptor 1B Ki = 956.0 nM 6.02 Inhibition of 5-HT1B receptor (unknown origin) by PDSP assay 23981939
Sigma non-opioid intracellular receptor 1 Ki = 1170.0 nM 5.93 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 1170.0 nM 5.93 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Alpha-2C adrenergic receptor Ki = 1835.0 nM 5.74 Binding affinity to alpha2C adrenergic receptor 22959245
Alpha-2C adrenergic receptor Ki = 1835.0 nM 5.74 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 2961.0 nM 5.53 Binding affinity to M4 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M4 Ki = 2961.0 nM 5.53 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 2
22959245 10.1016/j.bmcl.2012.08.046 Alpha-1B adrenergic receptor 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
23981939 10.1016/j.bmc.2013.07.045 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Kappa-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(3) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Mu-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-2A adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-2C 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 5-hydroxytryptamine receptor 5A 1

Data from ChEMBL 36 via Core Engine