Compound Detail
CHEMBL468221
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Basic Information
| ChEMBL ID | CHEMBL468221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBVVJTRLCDWSMU-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
273.4
MW (Da)
4.52
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | Ki | = | 800.0 | nM | 6.1 | Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0 | 18630870 |
| Liver carboxylesterase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of TGH | 18630870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630870 | 10.1021/jm800136b | Fatty-acid amide hydrolase 1 | 2 |
| 18630870 | 10.1021/jm800136b | Unchecked | 2 |
| 18630870 | 10.1021/jm800136b | Neutral cholesterol ester hydrolase 1 | 1 |
| 18630870 | 10.1021/jm800136b | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine