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Compound Detail

CHEMBL2205829

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OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205829
Phase Preclinical
Structure Type MOL
InChI Key AVNYJOIRGGOFFW-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.68
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.90
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 C19H19NO3
MW 309.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.67

Activity Summary

Ki 18 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.59 6.59 259.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.36 6.36 435.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.89 5.89 1295.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.88 5.88 1302.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.85 5.85 1426.0 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.81 5.81 1555.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.79 5.79 1609.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.75 5.75 1783.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.32 5.32 4780.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 259.0 nM 6.59 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Unchecked Ki = 259.0 nM 6.59 Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 435.0 nM 6.36 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 435.0 nM 6.36 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Muscarinic acetylcholine receptor M2 Ki = 1295.0 nM 5.89 Binding affinity to M2 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M2 Ki = 1295.0 nM 5.89 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 1302.0 nM 5.88 Binding affinity to M4 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M4 Ki = 1302.0 nM 5.88 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939
Kappa-type opioid receptor Ki = 1426.0 nM 5.85 Inhibition of kappa opioid receptor (unknown origin) by PDSP assay 23981939
Kappa-type opioid receptor Ki = 1426.0 nM 5.85 Binding affinity to kappa opioid receptor 22959245
Muscarinic acetylcholine receptor M5 Ki = 1555.0 nM 5.81 Binding affinity to M5 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M5 Ki = 1555.0 nM 5.81 Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M3 Ki = 1609.0 nM 5.79 Binding affinity to M3 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M3 Ki = 1609.0 nM 5.79 Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay 23981939
Alpha-2C adrenergic receptor Ki = 1783.0 nM 5.75 Binding affinity to alpha2C adrenergic receptor 22959245
Alpha-2C adrenergic receptor Ki = 1783.0 nM 5.75 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
Mu-type opioid receptor Ki = 4780.0 nM 5.32 Binding affinity to mu opioid receptor 22959245
Mu-type opioid receptor Ki = 4780.0 nM 5.32 Inhibition of mu opioid receptor (unknown origin) by PDSP assay 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 3
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 2
22959245 10.1016/j.bmcl.2012.08.046 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2B 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2C 1
23981939 10.1016/j.bmc.2013.07.045 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 5A 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 6 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
22959245 10.1016/j.bmcl.2012.08.046 Muscarinic acetylcholine receptor M1 1
22959245 10.1016/j.bmcl.2012.08.046 D(3) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-1A adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-2C adrenergic receptor 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 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine