Compound Detail
CHEMBL235289
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Basic Information
| ChEMBL ID | CHEMBL235289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKNXJYVCBQHLBT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
272.2
MW (Da)
2.04
ALogP
6
HBA
0
HBD
120.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 6.04 | 6.04 | 903.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 570.0 | nM | 6.24 | Inhibition of human carboxylesterase 1 | 17941623 |
| Unchecked | Ki | = | 620.0 | nM | 6.21 | Inhibition of human intestinal carboxylesterase | 17941623 |
| Acetylcholinesterase | Ki | = | 903.0 | nM | 6.04 | Inhibition of human acetylcholinesterase 1 | 17941623 |
| Cholinesterase | Ki | = | 3100.0 | nM | 5.51 | Inhibition of human butyrylcholinesterase | 17941623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17941623 | 10.1021/jm0706867 | Acetylcholinesterase | 1 |
| 17941623 | 10.1021/jm0706867 | Cholinesterase | 1 |
| 17941623 | 10.1021/jm0706867 | Unchecked | 1 |
| 17941623 | 10.1021/jm0706867 | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine