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Compound Detail

CHEMBL201933

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COC1(C#CC(O)(c2ccccc2)c2ccncc2)CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201933
Phase Preclinical
Structure Type MOL
InChI Key NSEVJPOKAGLQCK-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.43
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.87
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 C22H24N2O2
MW 348.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.24

Activity Summary

Kd 2 meas. best 8.4
Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.89 8.89 1.3 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 8.4 8.4 4.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.3 8.3 5.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 1.3 nM 8.89 Binding affinity to human muscarinic M3 receptor 16275087
Muscarinic acetylcholine receptor M3 Kd = 3.981 nM 8.4 Antagonism in muscarinic M3 receptor in guinea pig left atria 16275087
Muscarinic acetylcholine receptor M2 Ki = 5.0 nM 8.3 Binding affinity to human muscarinic M2 receptor 16275087
Muscarinic acetylcholine receptor M2 Kd = 6.31 nM 8.2 Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder 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