Compound Detail
CHEMBL130038
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Basic Information
| ChEMBL ID | CHEMBL130038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIVXRIKQEZBYQB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
5.16
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase CHEMBL2980 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor... | 11262091 |
| Arachidonate 5-lipoxygenase | IC50 | = | 600.0 | nM | 6.22 | Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosyn... | 8258834 |
| ADMET | IC50 | = | 2400.0 | nM | 5.62 | Concentration required to inhibit 50% growth of HaCaT cells | 11262091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262091 | 10.1021/jm001073w | Unchecked | 2 |
| 11262091 | 10.1021/jm001073w | ADMET | 2 |
| 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