Compound Detail
CHEMBL469051
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Basic Information
| ChEMBL ID | CHEMBL469051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGRRWAAITBLGLH-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
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
Ki 3 meas. best 8.96
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | Ki | = | 1.1 | nM | 8.96 | Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0 | 18630870 |
| Fatty-acid amide hydrolase 1 | Ki | = | 1.1 | nM | 8.96 | Inhibition of rat FAAH expressed in Escherichia coli | 18630870 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of rat FAAH expressed in Escherichia coli | 18630870 |
| Fatty-acid amide hydrolase 1 | Ki | = | 16.0 | nM | 7.8 | Inhibition of human recombinant FAAH expressed in african green monkey COS7 cell... | 18630870 |
| Liver carboxylesterase 1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of TGH | 18630870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630870 | 10.1021/jm800136b | Fatty-acid amide hydrolase 1 | 4 |
| 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