Compound Detail
CHEMBL436990
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OC[C@@H]1[C@@H]([C@H](O)c2ccc(O)c(O)c2)CO[C@@H]1c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL436990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRDXBFUYROIFCX-FVEFGIFQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
1.54
ALogP
7
HBA
6
HBD
130.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.13 | 4.13 | 73900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 760.0 | nM | 6.12 | Inhibition of 15LOX in rabbit reticulocytes by EIA assay | 17378609 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of 5LOX in human PBMC by EIA assay | 17378609 |
| Prostaglandin G/H synthase 2 | IC50 | = | 73900.0 | nM | 4.13 | Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay | 17378609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378609 | 10.1021/np0605539 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 17378609 | 10.1021/np0605539 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 17378609 | 10.1021/np0605539 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine