Compound Detail
CHEMBL90996
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Basic Information
| ChEMBL ID | CHEMBL90996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQJKAHQHXCHLRJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
3.38
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 6.18 | 6.13 | 660.0 | 2 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 660.0 | nM | 6.18 | The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 c... | 1992126 |
| Thromboxane-A synthase | IC50 | = | 830.0 | nM | 6.08 | Inhibition of horse thromboxane A2 synthase evaluated as molar concentration req... | 1992126 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 840.0 | nM | 6.08 | Reduction of lipid peroxide formed in rat brain homogenates. | 1992126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992126 | 10.1021/jm00105a042 | Thromboxane-A synthase | 3 |
| 1992126 | 10.1021/jm00105a042 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 1992126 | 10.1021/jm00105a042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine