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Compound Detail

CHEMBL200693

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CO[C@]1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200693
Phase Preclinical
Structure Type MOL
InChI Key VBKBVALDNMYEBZ-WTQRLHSKSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.57
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31NO2
MW 353.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.46

Activity Summary

Kd 2 meas. best 9.1
Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.7 9.7 0.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.1 9.1 0.8 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 8.8 8.8 1.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.2 nM 9.7 Binding affinity to human muscarinic M3 receptor 16275087
Muscarinic acetylcholine receptor M2 Kd = 0.7943 nM 9.1 Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder 16275087
Muscarinic acetylcholine receptor M3 Kd = 1.585 nM 8.8 Antagonism in muscarinic M3 receptor in guinea pig left atria 16275087
Muscarinic acetylcholine receptor M2 Ki = 2.0 nM 8.7 Binding affinity to human muscarinic M2 receptor 16275087

Literature References

PubMed DOI Target Context # Activities
16275087 10.1016/j.bmcl.2005.09.079 Muscarinic acetylcholine receptor M2 2
16275087 10.1016/j.bmcl.2005.09.079 Liver microsomes 2
16275087 10.1016/j.bmcl.2005.09.079 Muscarinic acetylcholine receptor M3 2
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 5-hydroxytryptamine receptor 4 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

Data from ChEMBL 36 via Core Engine