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Compound Detail

CHEMBL2432053

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CN(CCc1ccccn1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2432053
Phase Preclinical
Structure Type MOL
InChI Key DEOOAAFCKARVDM-CAUKCHDASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
1.88
ALogP
3
HBA
0
HBD
33.2
PSA (Ų)
0.85
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 C19H22N2O
MW 294.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

Ki 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.2 6.2 633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 633.0 nM 6.2 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 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 5-hydroxytryptamine receptor 1B 1
23981939 10.1016/j.bmc.2013.07.045 Muscarinic acetylcholine receptor M3 1
23981939 10.1016/j.bmc.2013.07.045 D(3) 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 Histamine H1 receptor 1
23981939 10.1016/j.bmc.2013.07.045 Histamine H2 receptor 1
23981939 10.1016/j.bmc.2013.07.045 Histamine H3 receptor 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 Muscarinic acetylcholine receptor M1 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 2A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2B 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
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine