Compound Detail
CHEMBL449475
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Basic Information
| ChEMBL ID | CHEMBL449475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCVUFUGZJWRARV-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
230.2
MW (Da)
1.83
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 9.0 | 7.24 | 1.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.92 | 7.075 | 1.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 1.0 | nM | 9.0 | Inhibition of human carboxylesterase 1 after 24 hrs | 19062296 |
| Unchecked | Ki | = | 1.202 | nM | 8.92 | Inhibition of human intestinal carboxylesterase after 24 hrs | 19062296 |
| Unchecked | Ki | = | 1.698 | nM | 8.77 | Inhibition of rabbit carboxylesterase after 24 hrs | 19062296 |
| Unchecked | Ki | = | 2691.53 | nM | 5.57 | Inhibition of rabbit carboxylesterase after 5 mins | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 3311.31 | nM | 5.48 | Inhibition of human carboxylesterase 1 after 5 mins | 19062296 |
| Unchecked | Ki | = | 9120.11 | nM | 5.04 | Inhibition of human intestinal carboxylesterase 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