Compound Detail
CHEMBL3774439
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Basic Information
| ChEMBL ID | CHEMBL3774439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRJLAXYGBNEKPP-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
4.57
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with ... | 26774927 |
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | In Vitro COX Assay: COX activity was measured using a commercial kit (COX Inhibi... | - |
| Fatty-acid amide hydrolase 1 | IC50 | = | 1500.0 | nM | 5.82 | In Vitro Human FAAH Fluorescent Assay: Human recombinant FAAH was obtained from ... | - |
| Fatty-acid amide hydrolase 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 m... | 26774927 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 7000.0 | nM | 5.16 | In Vitro Rat FAAH Radiometric Assay: Rat FAAH was prepared from male Sprague Daw... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774927 | 10.1016/j.ejmech.2015.12.036 | Fatty-acid amide hydrolase 1 | 1 |
| 26774927 | 10.1016/j.ejmech.2015.12.036 | Prostaglandin G/H synthase 1 | 1 |
| 26774927 | 10.1016/j.ejmech.2015.12.036 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine