Compound Detail
CHEMBL2336059
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CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
Basic Information
| ChEMBL ID | CHEMBL2336059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNUNTGVSYVVWCT-FFGOWVMKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.05
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 12.0 | nM | 7.92 | Partial agonist activity at human M1 receptor in CHO cells assessed as calcium m... | 24900656 |
| Muscarinic acetylcholine receptor M4 | EC50 | = | 29.0 | nM | 7.54 | Partial agonist activity at human M4 receptor co-expressed with Galpha16 in CHO ... | 24900656 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human ERG assessed as decrease in tail current amplitude measured ... | 24900656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900656 | 10.1021/ml300372f | Cynomolgus monkey | 8 |
| 24900656 | 10.1021/ml300372f | Rattus norvegicus | 5 |
| 24900656 | 10.1021/ml300372f | Mus musculus | 3 |
| 24900656 | 10.1021/ml300372f | Muscarinic acetylcholine receptor M1 | 3 |
| 24900656 | 10.1021/ml300372f | Muscarinic acetylcholine receptor M5 | 2 |
| 24900656 | 10.1021/ml300372f | Muscarinic acetylcholine receptor M3 | 2 |
| 24900656 | 10.1021/ml300372f | Muscarinic acetylcholine receptor M2 | 2 |
| 24900656 | 10.1021/ml300372f | Muscarinic acetylcholine receptor M4 | 2 |
| 24900656 | 10.1021/ml300372f | ADMET | 1 |
| 24900656 | 10.1021/ml300372f | Nucleic Acid | 1 |
| 24900656 | 10.1021/ml300372f | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine