Compound Detail
CHEMBL2163347
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2163347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYKPSINHJUWDHK-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
3.88
ALogP
6
HBA
0
HBD
112.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.0 | 5.53 | 1000.0 | 4 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.44 | 5.28 | 3600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 1... | 24685113 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1040.0 | nM | 5.98 | Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incu... | 22380511 |
| Prostaglandin E synthase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduc... | 22380511 |
| Prostaglandin E synthase | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as reduction i... | 22380511 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduct... | 22380511 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induce... | 24685113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22380511 | 10.1021/jm201497k | Prostaglandin E synthase | 2 |
| 22380511 | 10.1021/jm201497k | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 24685113 | 10.1016/j.bmc.2014.03.008 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 22380511 | 10.1021/jm201497k | Leukotriene A-4 hydrolase | 1 |
| 22380511 | 10.1021/jm201497k | Prostaglandin G/H synthase 2 | 1 |
| 22380511 | 10.1021/jm201497k | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine