Compound Detail
CHEMBL3618442
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COc1ccccc1CN/C(C)=N/c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2
Basic Information
| ChEMBL ID | CHEMBL3618442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKFACVAYGRCZLM-ILBGXUMGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.4
MW (Da)
4.69
ALogP
4
HBA
3
HBD
83.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.24 | 6.24 | 572.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 572.0 | nM | 6.24 | 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