Compound Detail
CHEMBL463556
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Basic Information
| ChEMBL ID | CHEMBL463556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAABWKSSSRIMDU-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.90
ALogP
3
HBA
2
HBD
63.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 9.4 | 7.56 | 0.4 | 2 |
| Unchecked CHEMBL612545 | Ki | 9.4 | 7.87 | 0.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 0.3981 | nM | 9.4 | Inhibition of human carboxylesterase 1 after 24 hrs | 19062296 |
| Unchecked | Ki | = | 0.3981 | nM | 9.4 | Inhibition of human intestinal carboxylesterase after 24 hrs | 19062296 |
| Unchecked | Ki | = | 1.413 | nM | 8.85 | Inhibition of rabbit carboxylesterase after 24 hrs | 19062296 |
| Unchecked | Ki | = | 53.7 | nM | 7.27 | Inhibition of human intestinal carboxylesterase after 5 mins | 19062296 |
| Unchecked | Ki | = | 1096.48 | nM | 5.96 | Inhibition of rabbit carboxylesterase after 5 mins | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 1905.46 | nM | 5.72 | Inhibition of human carboxylesterase 1 after 5 mins | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 4 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Liver carboxylesterase 1 | 2 |
Data from ChEMBL 36 via Core Engine