Compound Detail
CHEMBL540199
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Basic Information
| ChEMBL ID | CHEMBL540199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKDHJGMFECPDDI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
526.8
MW (Da)
9.38
ALogP
4
HBA
0
HBD
25.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.42
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate | 28371641 |
| Butyrylcholinesterase | Ki | = | 380.0 | nM | 6.42 | Inhibition of equine (Eq) Butyrylcholinesterase | 11425559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425559 | 10.1016/s0960-894x(01)00294-3 | Acetylcholinesterase | 1 |
| 11425559 | 10.1016/s0960-894x(01)00294-3 | Butyrylcholinesterase | 1 |
| 28371641 | 10.1016/j.ejmech.2017.03.062 | Cholinesterase | 1 |
| 28371641 | 10.1016/j.ejmech.2017.03.062 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine