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Compound Detail

CHEMBL276239

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CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276239
Phase Preclinical
Structure Type MOL
InChI Key MCIRDKWHCMCMHO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
6.90
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.35
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 C31H38N2OS
MW 486.73
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.12

Activity Summary

Ki 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.05 9.05 0.9 2

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.9 nM 9.05 Binding affinity against muscarinic acetylcholine receptor M2 stably expressed i... 11909724
Muscarinic acetylcholine receptor M2 Ki = 0.9 nM 9.05 Binding affinity for human Muscarinic acetylcholine receptor M2 12459007

Literature References

PubMed DOI Target Context # Activities
12459007 10.1021/jm0255163 Rattus norvegicus 4
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptor M2 1
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptors; M1 & M2 1
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptors; M2 & M3 1
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptor M2 and M4 1
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptor M2 and M5 1
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 1
12459007 10.1021/jm0255163 No relevant target 1
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptors; M1 & M2 1

Data from ChEMBL 36 via Core Engine