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Compound Detail

CHEMBL308566

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C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308566
Phase Preclinical
Structure Type MOL
InChI Key JQPHWWSHVFGYHV-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
4.87
ALogP
6
HBA
0
HBD
76.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O5S
MW 512.67
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.98

Activity Summary

Ki 7 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 10.15 10.0075 0.1 4
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.43 8.43 3.7 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.19 8.19 6.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.07 nM 10.15 Binding affinity at human cloned acetylcholine receptor M2 in CHO cells. 11133078
Muscarinic acetylcholine receptor M2 Ki = 0.11 nM 9.96 Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed i... 11294385
Muscarinic acetylcholine receptor M2 Ki = 0.11 nM 9.96 Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed i... 11055330
Muscarinic acetylcholine receptor M2 Ki = 0.1099 nM 9.96 Binding affinity to muscarinic M2 receptor 17289384
Muscarinic acetylcholine receptor M3 Ki = 3.7 nM 8.43 Binding affinity against Muscarinic acetylcholine receptor M3 expressed in CHO-K... 11055330
Muscarinic acetylcholine receptor M1 Ki = 6.5 nM 8.19 Binding affinity against Muscarinic acetylcholine receptor M1 expressed in CHO-K... 11055330
Muscarinic acetylcholine receptor M1 Ki = 6.486 nM 8.19 Binding affinity to muscarinic M1 receptor 17289384

Literature References

PubMed DOI Target Context # Activities
11294385 10.1016/s0960-894x(01)00100-7 Muscarinic acetylcholine receptor M2 1
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
11133078 10.1016/s0960-894x(00)00553-9 Muscarinic acetylcholine receptor M2 1
11133078 10.1016/s0960-894x(00)00553-9 Muscarinic acetylcholine receptors; M1 & M2 1
11133078 10.1016/s0960-894x(00)00553-9 Muscarinic acetylcholine receptors; M2 & M3 1
17289384 10.1016/j.bmcl.2007.01.058 Muscarinic acetylcholine receptor M1 1
17289384 10.1016/j.bmcl.2007.01.058 Muscarinic acetylcholine receptor M2 1
17289384 10.1016/j.bmcl.2007.01.058 Muscarinic acetylcholine receptors; M1 & M2 1

Data from ChEMBL 36 via Core Engine