Compound Detail
CHEMBL4471876
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Cc1cc(=O)oc2cc(OCCCCCn3cc(CNc4c5c(nc6cc(Cl)ccc46)CCCC5)nn3)ccc12
Basic Information
| ChEMBL ID | CHEMBL4471876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMGXMSRQJGXDFY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.1
MW (Da)
6.63
ALogP
8
HBA
1
HBD
95.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Acetylcholine receptor subunit epsilon CHEMBL2484 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholine receptor subunit epsilon | IC50 | = | 27.0 | nM | 7.57 | Inhibition of AChE (unknown origin) after 2 mins | 31352246 |
| Cholinesterase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of BuChE (unknown origin) after 2 mins | 31352246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31352246 | 10.1016/j.ejmech.2019.07.059 | Acetylcholine receptor subunit epsilon | 1 |
| 31352246 | 10.1016/j.ejmech.2019.07.059 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine