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Compound Detail

CHEMBL200416

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CCCCC(O)(C#CC1(OC)CN2CCC1CC2)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200416
Phase Preclinical
Structure Type MOL
InChI Key DVSLSPWSCJLOGG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
3.18
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO2
MW 327.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.48

Activity Summary

Ki 2 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.2 9.2 0.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.63 nM 9.2 Binding affinity to human muscarinic M3 receptor 16275087
Muscarinic acetylcholine receptor M2 Ki = 25.0 nM 7.6 Binding affinity to human muscarinic M2 receptor 16275087

Literature References

PubMed DOI Target Context # Activities
16275087 10.1016/j.bmcl.2005.09.079 5-hydroxytryptamine receptor 4 1
16275087 10.1016/j.bmcl.2005.09.079 Histamine H3 receptor 1
16275087 10.1016/j.bmcl.2005.09.079 Histamine H2 receptor 1
16275087 10.1016/j.bmcl.2005.09.079 Histamine H1 receptor 1
16275087 10.1016/j.bmcl.2005.09.079 D(2) dopamine receptor 1
16275087 10.1016/j.bmcl.2005.09.079 D(1A) dopamine receptor 1
16275087 10.1016/j.bmcl.2005.09.079 5-hydroxytryptamine receptor 7 1
16275087 10.1016/j.bmcl.2005.09.079 5-hydroxytryptamine receptor 6 1
16275087 10.1016/j.bmcl.2005.09.079 5-hydroxytryptamine receptor 5A 1
16275087 10.1016/j.bmcl.2005.09.079 Muscarinic acetylcholine receptor M3 1
16275087 10.1016/j.bmcl.2005.09.079 Serotonin 3 (5-HT3) receptor 1
16275087 10.1016/j.bmcl.2005.09.079 Serotonin 2 (5-HT2) receptor 1
16275087 10.1016/j.bmcl.2005.09.079 Unchecked 1
16275087 10.1016/j.bmcl.2005.09.079 Adrenergic receptor alpha-2 1
16275087 10.1016/j.bmcl.2005.09.079 Adrenergic receptor alpha-1 1
16275087 10.1016/j.bmcl.2005.09.079 Adenosine A2 receptor 1
16275087 10.1016/j.bmcl.2005.09.079 Adenosine receptor A1 1
16275087 10.1016/j.bmcl.2005.09.079 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine