Compound Detail
CHEMBL180625
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Basic Information
| ChEMBL ID | CHEMBL180625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTIUJBFECDGVGX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
4.51
ALogP
5
HBA
0
HBD
68.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3455 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | Ki | = | 1.0 | nM | 9.0 | Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... | 15713400 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand | 15713400 |
| Liver carboxylesterase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand | 15713400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15713400 | 10.1016/j.bmcl.2004.12.085 | Fatty-acid amide hydrolase 1 | 2 |
| 15713400 | 10.1016/j.bmcl.2004.12.085 | Unchecked | 1 |
| 15713400 | 10.1016/j.bmcl.2004.12.085 | Liver carboxylesterase 1 | 1 |
| 26584396 | 10.1021/acs.jmedchem.5b01627 | Diacylglycerol lipase-alpha | 1 |
Data from ChEMBL 36 via Core Engine