Compound Detail
CHEMBL91531
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Basic Information
| ChEMBL ID | CHEMBL91531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICZUIJGVBIFLAX-UONOGXRCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
4.17
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| COS-1 CHEMBL614563 | IC50 | 4.78 | 4.78 | 16520.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 580.0 | nM | 6.24 | Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO) | 12036375 |
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 3100.0 | nM | 5.51 | Inhibitory activity against soybean 1-lipoxygenase (SLO) | 12036375 |
| COS-1 | IC50 | = | 16520.0 | nM | 4.78 | Inhibitory activity against HIV Tat-regulated Transactivation in COS cells. | 9685238 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 42000.0 | nM | 4.38 | Inhibitory activity against human platelet 12-lipoxygenase (12-HLO) | 12036375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9685238 | 10.1021/jm970819w | COS-1 | 8 |
| 12036375 | 10.1021/jm0201262 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 12036375 | 10.1021/jm0201262 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 12036375 | 10.1021/jm0201262 | Seed linoleate 13S-lipoxygenase-1 | 1 |
Data from ChEMBL 36 via Core Engine