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Compound Detail

CHEMBL284137

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

Basic Information

ChEMBL ID CHEMBL284137
Phase Preclinical
Structure Type MOL
InChI Key HLBJQGCUNYZLFQ-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
4.80
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35NO2
MW 345.53
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

Ki 4 meas. best 8.54
IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.54 8.54 2.9 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.4 8.4 4.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.34 8.34 4.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.71 7.71 19.7 1
Pancreatic alpha-amylase
CHEMBL2699
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 2.9 nM 8.54 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Muscarinic acetylcholine receptor M3 Ki = 4.0 nM 8.4 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Muscarinic acetylcholine receptor M4 Ki = 4.6 nM 8.34 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Muscarinic acetylcholine receptor M2 Ki = 19.7 nM 7.71 Antimuscarinic potency and subset specificity was characterised by its inhibitio... 1560441
Pancreatic alpha-amylase IC50 = 21.0 nM 7.68 Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells. 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