Compound Detail
CHEMBL456234
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Basic Information
| ChEMBL ID | CHEMBL456234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDXVNFXIIDXXNL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
218.2
MW (Da)
3.22
ALogP
3
HBA
1
HBD
42.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 530.0 | nM | 6.28 | Inhibition of 5LOX | 18976930 |
| Prostaglandin G/H synthase 2 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of COX2 | 18976930 |
| Prostaglandin G/H synthase 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of COX1 | 18976930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18976930 | 10.1016/j.bmc.2008.10.038 | No relevant target | 5 |
| 18976930 | 10.1016/j.bmc.2008.10.038 | PC-12 | 4 |
| 18976930 | 10.1016/j.bmc.2008.10.038 | Prostaglandin G/H synthase 1 | 1 |
| 18976930 | 10.1016/j.bmc.2008.10.038 | Prostaglandin G/H synthase 2 | 1 |
| 18976930 | 10.1016/j.bmc.2008.10.038 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 18976930 | 10.1016/j.bmc.2008.10.038 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine