Compound Detail
CHEMBL227046
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Basic Information
| ChEMBL ID | CHEMBL227046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEFMBCXQEYFZNK-UHFFFAOYSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
5.22
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.12
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | Ki | 9.12 | 8.83 | 0.8 | 4 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | Ki | 9.12 | 9.12 | 0.8 | 3 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of rat recombinant FAAH expressed in Escherichia coli | 18247553 |
| Fatty-acid amide hydrolase 1 | Ki | = | 0.75 | nM | 9.12 | Inhibition of rat recombinant FAAH expressed in Escherichia coli | 17559203 |
| Fatty-acid amide hydrolase 1 | Ki | = | 0.75 | nM | 9.12 | Inhibition of rat recombinant FAAH expressed in Escherichia coli | 18247553 |
| Fatty-acid amide hydrolase 1 | Ki | = | 0.75 | nM | 9.12 | Inhibition of rat recombinant FAAH expressed in Escherichia coli | 18247553 |
| Fatty-acid amide hydrolase 1 | Ki | = | 0.75 | nM | 9.12 | Inhibition of FAAH | 18983142 |
| Fatty-acid amide hydrolase 1 | Ki | = | 0.75 | nM | 9.12 | Inhibition of FAAH at pH 9 | 18644727 |
| Fatty-acid amide hydrolase 1 | Ki | = | 2.9 | nM | 8.54 | Inhibition of human FAAH expressed in CHO cells | 17559203 |
| Fatty-acid amide hydrolase 1 | Ki | = | 2.9 | nM | 8.54 | Inhibition of human recombinant FAAH expressed COS7 cells | 18247553 |
| Liver carboxylesterase 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of TGH | 18247553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247553 | 10.1021/jm701210y | Fatty-acid amide hydrolase 1 | 4 |
| 17559203 | 10.1021/jm061414r | Fatty-acid amide hydrolase 1 | 2 |
| 17559203 | 10.1021/jm061414r | Unchecked | 2 |
| 18247553 | 10.1021/jm701210y | Unchecked | 2 |
| 18644727 | 10.1016/j.bmcl.2008.06.086 | Fatty-acid amide hydrolase 1 | 2 |
| 18247553 | 10.1021/jm701210y | Neutral cholesterol ester hydrolase 1 | 1 |
| 18247553 | 10.1021/jm701210y | Liver carboxylesterase 1 | 1 |
| 18983142 | 10.1021/jm800311k | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine