Compound Detail
CHEMBL466961
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Basic Information
| ChEMBL ID | CHEMBL466961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCASPDHFMVGZIB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
4.21
ALogP
6
HBA
1
HBD
106.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | Ki | = | 13.0 | nM | 7.89 | Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0 | 18630870 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of rat FAAH expressed in Escherichia coli | 18630870 |
| Liver carboxylesterase 1 | IC50 | = | 40000.0 | nM | 4.4 | 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 |
| 26584396 | 10.1021/acs.jmedchem.5b01627 | Diacylglycerol lipase-alpha | 1 |
Data from ChEMBL 36 via Core Engine