Compound Detail
CHEMBL2380677
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1/C(=C/c2ccc(F)cc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL2380677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYOMGBOTTCNJOL-CALHOEHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.1
MW (Da)
5.83
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.44 | 5.44 | 3640.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.65 | 4.65 | 22320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3640.0 | nM | 5.44 | Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... | 23570788 |
| Acetylcholinesterase | IC50 | = | 22320.0 | nM | 4.65 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 23570788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23570788 | 10.1016/j.bmcl.2013.03.027 | Cholinesterase | 1 |
| 23570788 | 10.1016/j.bmcl.2013.03.027 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine