Compound Detail
CHEMBL457171
SUBERSIC ACID Enter ChEMBL ID:
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CC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)C/C(=C\Cc1cc(C(=O)O)ccc1O)CC3
Basic Information
| ChEMBL ID | CHEMBL457171 |
| Name | SUBERSIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJADSIGWJIXULZ-IJOJHBLOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.6
MW (Da)
6.67
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of soybean 15-lipoxygenase | 12608855 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 14500.0 | nM | 4.84 | 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