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Compound Detail

CHEMBL286008

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CN(C)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286008
Phase Preclinical
Structure Type MOL
InChI Key HPHMHCRNJVKYKE-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

317.5
MW (Da)
4.02
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31NO2
MW 317.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.42

Activity Summary

Ki 4 meas. best 8.82
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.82 8.82 1.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.77 8.77 1.7 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.72 8.72 1.9 1
Pancreatic alpha-amylase
CHEMBL2699
 IC50 8.0 8.0 10.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.57 7.57 26.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 1.5 nM 8.82 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Muscarinic acetylcholine receptor M3 Ki = 1.7 nM 8.77 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Muscarinic acetylcholine receptor M1 Ki = 1.9 nM 8.72 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Pancreatic alpha-amylase IC50 = 10.0 nM 8.0 Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells. 1560441
Muscarinic acetylcholine receptor M2 Ki = 26.9 nM 7.57 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441

Literature References

PubMed DOI Target Context # Activities
1560441 10.1021/jm00085a017 Unchecked 3
1560441 10.1021/jm00085a017 Cavia porcellus 1
1560441 10.1021/jm00085a017 Pancreatic alpha-amylase 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptor M1 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptor M2 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptor M3 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptor M4 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptors; M1 & M2 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptors; M2 & M3 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptor M2 and M4 1
1560441 10.1021/jm00085a017 Muscarinic acetylcholine receptor M1 and M3 1

Data from ChEMBL 36 via Core Engine