Compound Detail
CHEMBL4471251
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Basic Information
| ChEMBL ID | CHEMBL4471251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHXPXAKXEQDVJW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.38
ALogP
5
HBA
1
HBD
60.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 5.22 | 5.22 | 5980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measu... | 30822710 |
| Cholinesterase | IC50 | = | 5980.0 | nM | 5.22 | Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as subs... | 30822710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Cholinesterase | 2 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Acetylcholinesterase | 2 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | Histamine H3 receptor | 2 |
| 30822710 | 10.1016/j.ejmech.2019.02.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine