Compound Detail
CHEMBL4869861
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Basic Information
| ChEMBL ID | CHEMBL4869861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGEYJIMYIDJKTF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.58
ALogP
7
HBA
3
HBD
100.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.66 | 120.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of wild type human N-terminal His-tagged 12-LOX using arachidonic aci... | 34507163 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human 12-LOX A417I/V418M double mutant using arachidonic acid as s... | 34507163 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human 12-LOX F414L mutant using arachidonic acid as substrate by U... | 34507163 |
| Unchecked | IC50 | = | 490.0 | nM | 6.31 | Inhibition of human 12-LOX F352L mutant using arachidonic acid as substrate by U... | 34507163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34507163 | 10.1016/j.bmc.2021.116347 | Unchecked | 13 |
| 34507163 | 10.1016/j.bmc.2021.116347 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 2 |
| 34507163 | 10.1016/j.bmc.2021.116347 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 34507163 | 10.1016/j.bmc.2021.116347 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 34507163 | 10.1016/j.bmc.2021.116347 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 1 |
Data from ChEMBL 36 via Core Engine