Compound Detail
CHEMBL4279836
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Basic Information
| ChEMBL ID | CHEMBL4279836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMDOBORSJJKUSV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
5.87
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.58 | 6.58 | 263.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.3981 | nM | 9.4 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 30108847 |
| Cholinesterase | IC50 | = | 263.03 | nM | 6.58 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108847 | 10.1039/C7MD00149E | Acetylcholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | Cholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | HepG2 | 1 |
| 30108847 | 10.1039/C7MD00149E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine