Compound Detail
CHEMBL513787
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Basic Information
| ChEMBL ID | CHEMBL513787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOPKKKHUCAPEJT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
5.11
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | Ki | = | 1.6 | nM | 8.8 | Inhibition of rat FAAH | 18639454 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of rat FAAH | 18639454 |
| Liver carboxylesterase 1 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of TGH | 18639454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18639454 | 10.1016/j.bmcl.2008.06.084 | Fatty-acid amide hydrolase 1 | 2 |
| 18639454 | 10.1016/j.bmcl.2008.06.084 | Unchecked | 2 |
| 18639454 | 10.1016/j.bmcl.2008.06.084 | Neutral cholesterol ester hydrolase 1 | 1 |
| 18639454 | 10.1016/j.bmcl.2008.06.084 | Liver carboxylesterase 1 | 1 |
| 26584396 | 10.1021/acs.jmedchem.5b01627 | Diacylglycerol lipase-alpha | 1 |
Data from ChEMBL 36 via Core Engine