Compound Detail
CHEMBL3616498
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COc1ccc(C(=O)N[C@@H]2c3cc(/N=C(\C)N(C)Cc4ccc(F)cc4)ccc3C[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3616498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUHFTOXCJSJPEQ-WIVNOQECSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.40
ALogP
4
HBA
2
HBD
74.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.78 | 6.78 | 166.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 166.0 | nM | 6.78 | Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30... | 26299349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26299349 | 10.1016/j.bmcl.2015.08.011 | Muscarinic acetylcholine receptor M1 | 2 |
| 26299349 | 10.1016/j.bmcl.2015.08.011 | Muscarinic acetylcholine receptor M3 | 1 |
| 26299349 | 10.1016/j.bmcl.2015.08.011 | Muscarinic acetylcholine receptor M5 | 1 |
| 26299349 | 10.1016/j.bmcl.2015.08.011 | Muscarinic acetylcholine receptor M2 | 1 |
| 26299349 | 10.1016/j.bmcl.2015.08.011 | Muscarinic acetylcholine receptor M4 | 1 |
Data from ChEMBL 36 via Core Engine