Compound Detail
CHEMBL8328
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Basic Information
| ChEMBL ID | CHEMBL8328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLIIKGCVOJPMQB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
2.52
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.29
Kd 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Estrogen receptor CHEMBL2304421 | Kd | 4.96 | 4.96 | 11000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL2457 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of 15-hLO1 | 17869117 |
| Estrogen receptor | Kd | = | 11000.0 | nM | 4.96 | Displacement of [3H]-estradiol (E2) from sheep uterine estrogen receptor | 14761204 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of 12-hLO | 17869117 |
| Polyunsaturated fatty acid lipoxygenase ALOX15B | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of 15-hLO2 | 17869117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 14761204 | 10.1021/jm0309607 | Estrogen receptor | 1 |
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 17869117 | 10.1016/j.bmc.2007.07.036 | Unchecked | 1 |
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 1 |
Data from ChEMBL 36 via Core Engine