Compound Detail
CHEMBL2029845
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Basic Information
| ChEMBL ID | CHEMBL2029845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXPQNMORXNOKSB-ATVHPVEESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
357.9
MW (Da)
5.19
ALogP
3
HBA
0
HBD
38.7
PSA (Ų)
0.69
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.1 | 6.925 | 80.0 | 2 |
| U-937 CHEMBL612794 | IC50 | 4.68 | 4.68 | 21060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells... | 22551629 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibit... | 22551629 |
| U-937 | IC50 | = | 21060.0 | nM | 4.68 | Cytotoxicity against human U937 cells assessed as cell viability after 48 hrs by... | 22551629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22551629 | 10.1016/j.bmc.2012.04.003 | Polyunsaturated fatty acid 5-lipoxygenase | 4 |
| 22551629 | 10.1016/j.bmc.2012.04.003 | U-937 | 2 |
Data from ChEMBL 36 via Core Engine