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Compound Detail

CHEMBL2432051

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COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2432051
Phase Preclinical
Structure Type MOL
InChI Key CPLYGLAQLNAQOI-SEDVZXITSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.95
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO3
MW 341.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.41

Activity Summary

Ki 11 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.2 6.2 627.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.18 6.18 665.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.15 6.15 712.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.0 6.0 1009.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.98 5.98 1048.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.76 5.76 1733.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.71 5.71 1965.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 5.7 5.7 1977.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.64 5.64 2283.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.51 5.51 3060.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.25 5.25 5569.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 627.0 nM 6.2 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Alpha-2B adrenergic receptor Ki = 665.0 nM 6.18 Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay 23981939
Sodium-dependent serotonin transporter Ki = 712.0 nM 6.15 Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes 23981939
Sigma non-opioid intracellular receptor 1 Ki = 1009.0 nM 6.0 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
D(3) dopamine receptor Ki = 1048.0 nM 5.98 Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay 23981939
Histamine H2 receptor Ki = 1733.0 nM 5.76 Inhibition of histamine H2 receptor (unknown origin) by PDSP assay 23981939
5-hydroxytryptamine receptor 2B Ki = 1965.0 nM 5.71 Inhibition of 5-HT2B receptor (unknown origin) by PDSP assay 23981939
Kappa-type opioid receptor Ki = 1977.0 nM 5.7 Inhibition of kappa opioid receptor (unknown origin) by PDSP assay 23981939
Alpha-2C adrenergic receptor Ki = 2283.0 nM 5.64 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
5-hydroxytryptamine receptor 2A Ki = 3060.0 nM 5.51 Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay 23981939
Histamine H1 receptor Ki = 5569.0 nM 5.25 Inhibition of histamine H1 receptor (unknown origin) by PDSP assay 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
23981939 10.1016/j.bmc.2013.07.045 Histamine H3 receptor 1
23981939 10.1016/j.bmc.2013.07.045 Muscarinic acetylcholine receptor M1 1
23981939 10.1016/j.bmc.2013.07.045 Alpha-2A adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-1 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-2 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-3 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(1A) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(2) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(4) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 GABA-A receptor; agonist GABA site 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 7 1
23981939 10.1016/j.bmc.2013.07.045 Histamine H4 receptor 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1B 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1D 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1E 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2C 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 3A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 5A 1

Data from ChEMBL 36 via Core Engine