Compound Detail
CHEMBL371191
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Basic Information
| ChEMBL ID | CHEMBL371191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMOLTVREAPCOOR-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
2.33
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 5.46 | 5.46 | 3500.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.5 | 4.5 | 31500.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.5 | 4.5 | 31500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 3500.0 | nM | 5.46 | In vitro inhibitory activity against 15-lipoxygenase obtained from soybean | 16143531 |
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory activity against soybean 15LOX | 16509583 |
| Prostaglandin G/H synthase 1 | IC50 | = | 31500.0 | nM | 4.5 | In vitro inhibitory activity against ovine cyclooxygenase 1 | 16143531 |
| Prostaglandin G/H synthase 2 | IC50 | = | 31500.0 | nM | 4.5 | In vitro inhibitory activity against ovine cyclooxygenase 2 | 16143531 |
| Prostaglandin G/H synthase 1 | IC50 | = | 31500.0 | nM | 4.5 | Inhibitory activity against ovine COX1 | 16509583 |
| Prostaglandin G/H synthase 2 | IC50 | = | 31500.0 | nM | 4.5 | Inhibitory activity against ovine COX2 | 16509583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509583 | 10.1021/jm0510474 | Rattus norvegicus | 4 |
| 16143531 | 10.1016/j.bmcl.2005.07.036 | Seed linoleate 13S-lipoxygenase-1 | 2 |
| 16143531 | 10.1016/j.bmcl.2005.07.036 | Prostaglandin G/H synthase 1 | 1 |
| 16143531 | 10.1016/j.bmcl.2005.07.036 | Prostaglandin G/H synthase 2 | 1 |
| 16143531 | 10.1016/j.bmcl.2005.07.036 | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
| 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