Compound Detail
CHEMBL269865
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Basic Information
| ChEMBL ID | CHEMBL269865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWBFWRIDEUVUDF-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.24
ALogP
6
HBA
2
HBD
106.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.87
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.87 | 7.87 | 13.5 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.87 | 7.87 | 13.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.55 | 7.55 | 28.2 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.55 | 7.55 | 28.2 | 1 |
| Artery CHEMBL613433 | EC50 | 5.43 | 5.43 | 3680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 13.5 | nM | 7.87 | Inhibition of BuChE by Ellman's assay | 18232655 |
| Butyrylcholinesterase | IC50 | = | 13.5 | nM | 7.87 | Inhibition of BuChE from equine serum | 19053746 |
| Acetylcholinesterase | IC50 | = | 28.2 | nM | 7.55 | Inhibition of AChE by Ellman's assay | 18232655 |
| Acetylcholinesterase | IC50 | = | 28.2 | nM | 7.55 | Inhibition of Electric eel AChE | 19053746 |
| Artery | EC50 | = | 3680.0 | nM | 5.43 | Vasorelaxation activity in PGF2-alpha-precontracted pig pulmonary artery | 18232655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053746 | 10.1021/jm801131a | Rattus norvegicus | 5 |
| 18232655 | 10.1021/jm701491k | Acetylcholinesterase | 1 |
| 18232655 | 10.1021/jm701491k | Cholinesterase | 1 |
| 18232655 | 10.1021/jm701491k | Unchecked | 1 |
| 18232655 | 10.1021/jm701491k | Artery | 1 |
| 19053746 | 10.1021/jm801131a | Acetylcholinesterase | 1 |
| 19053746 | 10.1021/jm801131a | Butyrylcholinesterase | 1 |
| 19053746 | 10.1021/jm801131a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine