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Compound Detail

CHEMBL50822

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CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4N)CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50822
Phase Preclinical
Structure Type MOL
InChI Key HFWFUQUBOCVRRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.97
ALogP
4
HBA
2
HBD
78.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O2
MW 462.64
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.97

Activity Summary

Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 78.0 nM 7.11 Binding affinity against cloned human muscarinic acetylcholine receptor M2. 15026073

Literature References

PubMed DOI Target Context # Activities
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptors; M1 & M2 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptors; M2 & M3 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 and M4 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 and M5 1

Data from ChEMBL 36 via Core Engine