Compound Detail
CHEMBL3084670
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CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(C)(=O)=O)(c1ccccc1)c1ccccc1)C2
Basic Information
| ChEMBL ID | CHEMBL3084670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDHVOPDKZALZCQ-QYEXWFEISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
3.78
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.8 | 5.8 | 1597.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 5.67 | 5.67 | 2119.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.56 | 5.56 | 2732.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1597.0 | nM | 5.8 | Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO... | 19616944 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 2119.0 | nM | 5.67 | Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO... | 19616944 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 2732.0 | nM | 5.56 | Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO... | 19616944 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 2732.0 | nM | 5.56 | Antagonist activity against human M3 receptor expressed in CHO cells assessed as... | 19630384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19616944 | 10.1016/j.bmcl.2009.07.006 | Muscarinic acetylcholine receptor M1 | 2 |
| 19616944 | 10.1016/j.bmcl.2009.07.006 | Muscarinic acetylcholine receptor M2 | 2 |
| 19616944 | 10.1016/j.bmcl.2009.07.006 | Muscarinic acetylcholine receptor M3 | 2 |
| 19630384 | 10.1021/jm900736e | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine