Compound Detail
CHEMBL130581
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O=C1c2c(O)cccc2C(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
Basic Information
| ChEMBL ID | CHEMBL130581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIGFACAVDTVYPO-FMIVXFBMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
3.96
ALogP
6
HBA
2
HBD
117.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase CHEMBL2980 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosyn... | 8258834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258834 | 10.1021/jm00077a015 | Arachidonate 5-lipoxygenase | 1 |
| 8258834 | 10.1021/jm00077a015 | ADMET | 1 |
| 8258834 | 10.1021/jm00077a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine