Compound Detail
CHEMBL465615
HYRTENONE A Enter ChEMBL ID:
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CO[C@H]1C[C@]2(O)C(=O)C=C3O[C@@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C=C3[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL465615 |
| Name | HYRTENONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMULOZRGTMXKCI-YIKRVMLOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.90
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of soybean 15-lipoxygenase | 12608855 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of His-tagged human platelet 12-lipoxygenase | 12608855 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of His-tagged human reticulocyte 15-lipoxygenase | 12608855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12608855 | 10.1021/np020462l | Unchecked | 4 |
| 12608855 | 10.1021/np020462l | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 12608855 | 10.1021/np020462l | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine