Compound Detail
CHEMBL178115
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Basic Information
| ChEMBL ID | CHEMBL178115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQZDZQUKZOMFPX-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
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
Ki 3 meas. best 8.7
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | Ki | 8.7 | 8.68 | 2.0 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3455 | Ki | 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 | = | 2.0 | nM | 8.7 | Inhibition of rat FAAH | 18053726 |
| Fatty-acid amide hydrolase 1 | Ki | = | 2.2 | nM | 8.66 | Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0 | 18630870 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of rat FAAH expressed in Escherichia coli | 18630870 |
| Liver carboxylesterase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of TGH | 18630870 |
| Fatty-acid amide hydrolase 1 | Ki | = | 2000.0 | nM | 5.7 | Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... | 15713400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630870 | 10.1021/jm800136b | Fatty-acid amide hydrolase 1 | 2 |
| 18630870 | 10.1021/jm800136b | Unchecked | 2 |
| 15713400 | 10.1016/j.bmcl.2004.12.085 | Fatty-acid amide hydrolase 1 | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Fatty-acid amide hydrolase 1 | 1 |
| 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