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Compound Detail

CHEMBL114885

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COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114885
Phase Preclinical
Structure Type MOL
InChI Key HXDUHTQOUIWFQN-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

611.0
MW (Da)
7.91
ALogP
6
HBA
2
HBD
49.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H66N4O2
MW 610.97
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.36

Activity Summary

Kd 6 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 7.99 7.93 10.2 3
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.38 6.2733 416.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 10.23 nM 7.99 Antagonist potency against muscarinic receptors was assed by antagonism of carba... 2909747
Muscarinic acetylcholine receptor M2 Kd = 12.59 nM 7.9 Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor) 8246244
Muscarinic acetylcholine receptor M2 Kd = 12.59 nM 7.9 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d... 7932564
Muscarinic acetylcholine receptor M3 Kd = 416.87 nM 6.38 Antagonist potency against carbachol induced contractions of isolated guinea pig... 2909747
Muscarinic acetylcholine receptor M3 Kd = 602.56 nM 6.22 Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor) 8246244
Muscarinic acetylcholine receptor M3 Kd = 602.56 nM 6.22 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de... 7932564

Literature References

PubMed DOI Target Context # Activities
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptor M2 1
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptor M3 1
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptors; M2 & M3 1
2909747 10.1021/jm00121a017 Muscarinic acetylcholine receptor M2 1
2909747 10.1021/jm00121a017 Muscarinic acetylcholine receptor M3 1
2909747 10.1021/jm00121a017 Muscarinic acetylcholine receptors; M2 & M3 1
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M2 1
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M3 1
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine