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Compound Detail

CHEMBL2205827

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COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205827
Phase Preclinical
Structure Type MOL
InChI Key MGYAQEPRQTVZOM-UHFFFAOYSA-N
15
Targets
30
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.96
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.92
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 C20H23NO3
MW 325.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.60

Activity Summary

Ki 30 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.9 7.9 12.6 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.64 6.64 228.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.94 5.94 1145.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.94 5.94 1147.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.91 5.91 1233.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.9 5.9 1269.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.83 5.83 1497.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.76 5.76 1728.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.56 5.56 2766.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 5.45 5.45 3581.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.44 5.44 3647.0 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.38 5.38 4157.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.38 5.38 4162.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.35 5.35 4421.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.34 5.34 4610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.6 nM 7.9 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Unchecked Ki = 12.6 nM 7.9 Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 228.0 nM 6.64 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 228.0 nM 6.64 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Kappa-type opioid receptor Ki = 1147.0 nM 5.94 Binding affinity to kappa opioid receptor 22959245
Alpha-2C adrenergic receptor Ki = 1145.0 nM 5.94 Binding affinity to alpha2C adrenergic receptor 22959245
Kappa-type opioid receptor Ki = 1147.0 nM 5.94 Inhibition of kappa opioid receptor (unknown origin) by PDSP assay 23981939
Alpha-2C adrenergic receptor Ki = 1145.0 nM 5.94 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 1233.0 nM 5.91 Binding affinity to M4 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M4 Ki = 1233.0 nM 5.91 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939
Mu-type opioid receptor Ki = 1269.0 nM 5.9 Binding affinity to mu opioid receptor 22959245
Mu-type opioid receptor Ki = 1269.0 nM 5.9 Inhibition of mu opioid receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M2 Ki = 1497.0 nM 5.83 Binding affinity to M2 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M2 Ki = 1497.0 nM 5.83 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M3 Ki = 1728.0 nM 5.76 Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M3 Ki = 1728.0 nM 5.76 Binding affinity to M3 muscarinic receptor 22959245
Alpha-1B adrenergic receptor Ki = 2766.0 nM 5.56 Binding affinity to alpha1B adrenergic receptor 22959245
Alpha-1B adrenergic receptor Ki = 2766.0 nM 5.56 Inhibition of adrenergic alpha1B receptor (unknown origin) by PDSP assay 23981939
Histamine H2 receptor Ki = 3581.0 nM 5.45 Binding affinity to Histamine H2 receptor 22959245
Histamine H2 receptor Ki = 3581.0 nM 5.45 Inhibition of histamine H2 receptor (unknown origin) by PDSP assay 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 5
23981939 10.1016/j.bmc.2013.07.045 RAW264.7 4
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 2
22959245 10.1016/j.bmcl.2012.08.046 Sodium-dependent serotonin transporter 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 2A 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-1A adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-1B adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-2C adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H2 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(3) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Muscarinic acetylcholine receptor M1 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