Compound Detail
CHEMBL241814
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Basic Information
| ChEMBL ID | CHEMBL241814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXYPFUPOFGTDMR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
288.7
MW (Da)
3.52
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.75
IC50 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | EC50 | 4.75 | 4.575 | 17800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of 12-hLO | 17869117 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of 15-hLO1 | 17869117 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | EC50 | = | 17800.0 | nM | 4.75 | Inhibition of wild type PI3Kalpha (unknown origin) after 40 mins by kinase-Glo r... | 30245395 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | EC50 | = | 40200.0 | nM | 4.4 | Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay | 30245395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17869117 | 10.1016/j.bmc.2007.07.036 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 30245395 | 10.1016/j.ejmech.2018.09.002 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 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 |
| 30245395 | 10.1016/j.ejmech.2018.09.002 | HCT-116 | 1 |
| 30245395 | 10.1016/j.ejmech.2018.09.002 | MCF7 | 1 |
| 30245395 | 10.1016/j.ejmech.2018.09.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine