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Compound Detail

CHEMBL37372

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CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37372
Phase Preclinical
Structure Type MOL
InChI Key WFXACEPWPCLBGC-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.58
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
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 2
Heavy Atoms 25
NP-Likeness -0.40

Activity Summary

Ki 8 meas. best 9.78
Kd 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.78 9.78 0.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.05 8.205 0.9 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.25 8.25 5.6 1
Unchecked
CHEMBL612545
 Ki 7.36 7.36 44.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.28 7.28 52.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M1
CHEMBL2672
 Ki 7.0 7.0 100.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.25 6.25 566.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.165 nM 9.78 Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expre... 23523385
Muscarinic acetylcholine receptor M1 Ki = 0.881 nM 9.05 Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expre... 23523385
Muscarinic acetylcholine receptor M2 Ki = 5.6 nM 8.25 Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar ... 2738887
Unchecked Ki = 44.0 nM 7.36 Displacement of [3H] N-methylscopolamine from muscarinic M2 receptor in guinea p... 23523385
Muscarinic acetylcholine receptor M1 Ki = 44.0 nM 7.36 Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after... 23523385
Muscarinic acetylcholine receptor M3 Ki = 52.2 nM 7.28 Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expre... 23523385
Muscarinic acetylcholine receptor M2 Kd = 63.1 nM 7.2 Antimuscarinic activity on the acetylcholine-induced inhibition of contraction o... 2738887
Muscarinic acetylcholine receptor M1 Ki = 100.0 nM 7.0 Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predomi... 2738887
Muscarinic acetylcholine receptor M4 Ki = 566.0 nM 6.25 Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expre... 23523385

Literature References

PubMed DOI Target Context # Activities
2738887 10.1021/jm00127a020 Muscarinic acetylcholine receptor M2 3
23523385 10.1016/j.bmc.2013.01.072 Unchecked 2
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M1 and M3 2
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M1 2
2738887 10.1021/jm00127a020 Muscarinic acetylcholine receptor M1 1
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptors; M1 & M2 1
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M4 1
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M3 1
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine