Compound Detail
CHEMBL5171972
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Basic Information
| ChEMBL ID | CHEMBL5171972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IROGSYKGEJSSQJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
335.5
MW (Da)
3.15
ALogP
3
HBA
3
HBD
47.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.04 | 5.04 | 9020.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.86 | 4.86 | 13860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 9020.0 | nM | 5.04 | Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) as... | 36318728 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 13860.0 | nM | 4.86 | Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthalde... | 36318728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36318728 | 10.1021/acs.jmedchem.2c00817 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 36318728 | 10.1021/acs.jmedchem.2c00817 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine