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Compound Detail

CHEMBL12098

SCH-211803
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Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12098
Name SCH-211803
Phase Preclinical
Structure Type MOL
InChI Key VMJKUCKTXMESQR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

566.2
MW (Da)
5.62
ALogP
5
HBA
1
HBD
83.7
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36ClN3O3S
MW 566.17
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.26

Activity Summary

Ki 8 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 4
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.21 7.21 61.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.07 7.07 85.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.18 6.18 653.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.16 6.16 700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 908.0 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.89 nM 9.05 Binding affinity against muscarinic acetylcholine receptor M2 stably expressed i... 11909724
Muscarinic acetylcholine receptor M2 Ki = 0.89 nM 9.05 Binding affinity against cloned human muscarinic acetylcholine receptor M2. 15026073
Muscarinic acetylcholine receptor M2 Ki = 0.89 nM 9.05 Binding affinity for human Muscarinic acetylcholine receptor M2 12459007
Muscarinic acetylcholine receptor M2 Ki = 0.89 nM 9.05 Binding affinity to human M2 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M4 Ki = 61.0 nM 7.21 Binding affinity to human M4 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M5 Ki = 85.0 nM 7.07 Binding affinity to human M5 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M1 Ki = 653.0 nM 6.18 Binding affinity to human M1 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M3 Ki = 700.0 nM 6.16 Binding affinity to human M3 muscarinic receptor 23379472

Literature References

PubMed DOI Target Context # Activities
12459007 10.1021/jm0255163 Rattus norvegicus 3
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M1 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M3 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M4 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M5 1
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 and M5 1
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 and M4 1
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptors; M2 & M3 1
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptors; M1 & M2 1
12459007 10.1021/jm0255163 No relevant target 1
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptor M2 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 and M5 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 receptors; M2 & M3 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 receptor M2 1
11909724 10.1016/s0960-894x(02)00096-3 Muscarinic acetylcholine receptor M2 and M5 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 receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine