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Compound Detail

CHEMBL105457

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C[C@H]1OC[C@@H](C[N+](C)(C)C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105457
Phase Preclinical
Structure Type MOL
InChI Key COSSAOQSSXDIQW-JGVFFNPUSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

160.2
MW (Da)
0.45
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.55
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 C8H18NO2+
MW 160.24
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.21

Activity Summary

EC50 8 meas. best 8.38
Ki 5 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.38 8.2 4.2 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.19 6.935 6.4 2
Rattus norvegicus
CHEMBL376
 EC50 7.58 7.245 26.3 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.92 5.92 1202.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.96 4.96 10964.8 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.66 4.66 21877.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 4.169 nM 8.38 Muscarinic potency was measured in guinea pig ileum 1732547
Cavia porcellus EC50 = 4.169 nM 8.38 Muscarinic potency was measured in guinea pig ileum 1732547
Muscarinic acetylcholine receptor M1 Ki = 6.4 nM 8.19 In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of mus... -
Cavia porcellus EC50 = 9.55 nM 8.02 Muscarinic potency was measured in guinea pig atria 1732547
Cavia porcellus EC50 = 9.55 nM 8.02 Muscarinic potency was measured in guinea pig atria 1732547
Rattus norvegicus EC50 = 26.3 nM 7.58 Muscarinic potency was measured in rat jejunum 1732547
Rattus norvegicus EC50 = 26.3 nM 7.58 Muscarinic potency was measured in rat jejunum 1732547
Rattus norvegicus EC50 = 123.03 nM 6.91 Muscarinic potency was measured in rat bladder 1732547
Rattus norvegicus EC50 = 123.03 nM 6.91 Muscarinic potency was measured in rat bladder 1732547
Muscarinic acetylcholine receptor M2 Ki = 1202.26 nM 5.92 Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells 18182302
Muscarinic acetylcholine receptor M1 Ki = 2100.0 nM 5.68 In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measu... -
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 = 21877.62 nM 4.66 Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells 18182302

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80537-5 Muscarinic acetylcholine receptor M1 6
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