Compound Detail
CHEMBL396977
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Basic Information
| ChEMBL ID | CHEMBL396977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AELVPDSJUJGTJH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
248.2
MW (Da)
2.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.5 | 5.5 | 3130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | Ki | = | 640.0 | nM | 6.19 | Inhibition of human intestinal carboxylesterase | 17399985 |
| Unchecked | Ki | = | 660.0 | nM | 6.18 | Inhibition of rabbit carboxylesterase | 17399985 |
| Liver carboxylesterase 1 | Ki | = | 3130.0 | nM | 5.5 | Inhibition of human carboxylesterase 1 | 17399985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17399985 | 10.1016/j.bmc.2007.03.012 | Cocaine esterase | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Liver carboxylesterase 1 | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Unchecked | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Cholinesterase | 1 |
| 17399985 | 10.1016/j.bmc.2007.03.012 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine