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Compound Detail

CHEMBL71147

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C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71147
Phase Preclinical
Structure Type MOL
InChI Key OFTJLQGRWRVUFL-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.59
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.59
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 C26H33NO3S
MW 439.62
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.73

Activity Summary

Ki 7 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.77 9.77 0.2 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.48 9.48 0.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.32 9.32 0.5 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.55 8.55 2.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.17 nM 9.77 Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed i... 11055330
Muscarinic acetylcholine receptor M2 Ki = 0.17 nM 9.77 Binding affinity against Muscarinic acetylcholine receptor M2 11012031
Muscarinic acetylcholine receptor M4 Ki = 0.33 nM 9.48 Binding affinity against Muscarinic acetylcholine receptor M4 11012031
Muscarinic acetylcholine receptor M3 Ki = 0.48 nM 9.32 Binding affinity against Muscarinic acetylcholine receptor M3 expressed in CHO-K... 11055330
Muscarinic acetylcholine receptor M3 Ki = 0.48 nM 9.32 Binding affinity against Muscarinic acetylcholine receptor M3 11012031
Muscarinic acetylcholine receptor M1 Ki = 2.8 nM 8.55 Binding affinity against Muscarinic acetylcholine receptor M1 expressed in CHO-K... 11055330
Muscarinic acetylcholine receptor M1 Ki = 2.8 nM 8.55 Binding affinity against Muscarinic acetylcholine receptor M1 11012031

Literature References

PubMed DOI Target Context # Activities
11055330 10.1016/s0960-894x(00)00457-1 Muscarinic acetylcholine receptor M2 1
11055330 10.1016/s0960-894x(00)00457-1 Muscarinic acetylcholine receptor M1 1
11055330 10.1016/s0960-894x(00)00457-1 Muscarinic acetylcholine receptor M3 1
11055330 10.1016/s0960-894x(00)00457-1 Muscarinic acetylcholine receptors; M1 & M2 1
11055330 10.1016/s0960-894x(00)00457-1 Muscarinic acetylcholine receptors; M2 & M3 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M1 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M2 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M3 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M4 1
11012031 10.1016/s0960-894x(00)00437-6 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine