Compound Detail
CHEMBL2380675
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Cc1ccc(/C=C2\CN(C(=O)[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3cc(Cl)ccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2380675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPQUHTNSXKRNNN-HUPMBETNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
6.17
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.65 | 4.65 | 22170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 23570788 |
| Cholinesterase | IC50 | = | 22170.0 | nM | 4.65 | Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... | 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