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Compound Detail

CHEMBL320820

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C[C@@H]1O[C@H](C[N+](C)(C)C)CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320820
Phase Preclinical
Structure Type MOL
InChI Key NZAMMJKYTYHSHN-HTQZYQBOSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

176.3
MW (Da)
1.17
ALogP
2
HBA
0
HBD
9.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H18NOS+
MW 176.31
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.52

Activity Summary

EC50 8 meas. best 8.23
Ki 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.23 7.8 5.9 4
Rattus norvegicus
CHEMBL376
 EC50 7.55 7.095 28.2 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.68 5.68 2089.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.96 4.96 10964.8 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.88 4.88 13182.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 5.888 nM 8.23 Muscarinic potency was measured in guinea pig ileum 1732547
Cavia porcellus EC50 = 5.888 nM 8.23 Muscarinic potency was measured in guinea pig ileum 1732547
Rattus norvegicus EC50 = 28.18 nM 7.55 Muscarinic potency was measured in rat jejunum 1732547
Rattus norvegicus EC50 = 28.18 nM 7.55 Muscarinic potency was measured in rat jejunum 1732547
Cavia porcellus EC50 = 42.66 nM 7.37 Muscarinic potency was measured in guinea pig atria 1732547
Cavia porcellus EC50 = 42.66 nM 7.37 Muscarinic potency was measured in guinea pig atria 1732547
Rattus norvegicus EC50 = 229.09 nM 6.64 Muscarinic potency was measured in rat bladder 1732547
Rattus norvegicus EC50 = 229.09 nM 6.64 Muscarinic potency was measured in rat bladder 1732547
Muscarinic acetylcholine receptor M2 Ki = 2089.3 nM 5.68 Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells 18182302
Muscarinic acetylcholine receptor M1 Ki = 10964.78 nM 4.96 Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells 18182302
Muscarinic acetylcholine receptor M5 Ki = 13182.57 nM 4.88 Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells 18182302

Literature References

PubMed DOI Target Context # Activities
1732547 10.1021/jm00080a015 Cavia porcellus 4
1732547 10.1021/jm00080a015 Rattus norvegicus 4
1732547 10.1021/jm00080a015 Unchecked 2
18182302 10.1016/j.bmc.2007.12.036 Muscarinic acetylcholine receptor M1 1
18182302 10.1016/j.bmc.2007.12.036 Muscarinic acetylcholine receptor M2 1
18182302 10.1016/j.bmc.2007.12.036 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine