Compound Detail
CHEMBL82479
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Basic Information
| ChEMBL ID | CHEMBL82479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPGAFOVEIIWXFR-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
241.3
MW (Da)
2.43
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.21 | 6.69 | 62.0 | 2 |
| RBL-1 CHEMBL614772 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| MAC16 CHEMBL614318 | IC50 | 5.32 | 5.32 | 4750.0 | 1 |
| MAC13 CHEMBL614042 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 62.0 | nM | 7.21 | The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 c... | 1992126 |
| RBL-1 | IC50 | = | 62.0 | nM | 7.21 | The compound was tested for inhibitory activity against 5-HETE synthesis in rat ... | 1635053 |
| Thromboxane-A synthase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of horse thromboxane A2 synthase evaluated as molar concentration req... | 1992126 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 680.0 | nM | 6.17 | Reduction of lipid peroxide formed in rat brain homogenates. | 1992126 |
| MAC16 | IC50 | = | 4750.0 | nM | 5.32 | Inhibitory activity against MAC16 cell lines | 12852938 |
| MAC13 | IC50 | = | 6300.0 | nM | 5.2 | Inhibitory activity against MAC13 cell lines | 12852938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852938 | 10.1016/s0960-894x(03)00528-6 | MAC16 | 4 |
| 1992126 | 10.1021/jm00105a042 | Thromboxane-A synthase | 3 |
| 1992126 | 10.1021/jm00105a042 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 1992126 | 10.1021/jm00105a042 | Rattus norvegicus | 2 |
| 1992126 | 10.1021/jm00105a042 | No relevant target | 1 |
| 12852938 | 10.1016/s0960-894x(03)00528-6 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 12852938 | 10.1016/s0960-894x(03)00528-6 | MAC13 | 1 |
| 1635053 | 10.1021/jm00092a001 | RBL-1 | 1 |
Data from ChEMBL 36 via Core Engine