Compound Detail
CHEMBL205131
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Basic Information
| ChEMBL ID | CHEMBL205131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXJCAFJJYYZPAY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.28
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| 5-lipoxygenase CHEMBL3317 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against ovine COX2 | 16509583 |
| Prostaglandin G/H synthase 1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against ovine COX1 | 16509583 |
| 5-lipoxygenase | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against potato 5LOX | 16509583 |
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against soybean 15LOX | 16509583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509583 | 10.1021/jm0510474 | Prostaglandin G/H synthase 1 | 1 |
| 16509583 | 10.1021/jm0510474 | 5-lipoxygenase | 1 |
| 16509583 | 10.1021/jm0510474 | Seed linoleate 13S-lipoxygenase-1 | 1 |
| 16509583 | 10.1021/jm0510474 | Prostaglandin G/H synthase 2 | 1 |
| 16509583 | 10.1021/jm0510474 | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
Data from ChEMBL 36 via Core Engine