Compound Detail
CHEMBL12809
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Basic Information
| ChEMBL ID | CHEMBL12809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPXPRVIQBGQICB-BQYQJAHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
4.12
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) ... | 8478906 |
| Cyclooxygenase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla... | 8478906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8478906 | 10.1021/jm00060a017 | ADMET | 1 |
| 8478906 | 10.1021/jm00060a017 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8478906 | 10.1021/jm00060a017 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine