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Compound Detail

CHEMBL50998

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CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50998
Phase Preclinical
Structure Type MOL
InChI Key SBDDPCLSOLRMJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.1
MW (Da)
5.04
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36ClN3O2
MW 482.07
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.26

Activity Summary

Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 12.0 nM 7.92 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