Compound Detail
CHEMBL551113
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CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
Basic Information
| ChEMBL ID | CHEMBL551113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHAHGWMPINVXDP-OGEVYIQJSA-N |
| Parent Compound | CHEMBL453248 |
| Active Moiety | CHEMBL453248 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
633.7
MW (Da)
3.88
ALogP
8
HBA
3
HBD
133.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | IC50 | = | 50.12 | nM | 7.3 | Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO... | 18818072 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 630.96 | nM | 6.2 | Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO... | 18818072 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 1258.93 | nM | 5.9 | Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO... | 18818072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M2 | 1 |
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M1 | 1 |
| 18818072 | 10.1016/j.bmcl.2008.09.020 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine