Compound Detail
CHEMBL497001
ALOIN Enter ChEMBL ID:
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O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
Basic Information
| ChEMBL ID | CHEMBL497001 |
| Name | ALOIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFHJQYHRLPMKHU-CGISPIQUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
11
Publications
6
Known Names
Molecular Properties
418.4
MW (Da)
-0.89
ALogP
9
HBA
7
HBD
167.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Activity Summary
IC50 1 meas. best 4.43
Ki 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.43 | 4.43 | 37400.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 4.24 | 4.24 | 57300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 37400.0 | nM | 4.43 | Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formatio... | 26372074 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 57300.0 | nM | 4.24 | Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed ... | 26372074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26372074 | 10.1016/j.bmc.2015.09.003 | Bifunctional epoxide hydrolase 2 | 4 |
| 9371243 | 10.1021/jm970292n | Molecular identity unknown | 2 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 9371243 | 10.1021/jm970292n | No relevant target | 1 |
| 9371243 | 10.1021/jm970292n | Arachidonate 5-lipoxygenase | 1 |
| 9371243 | 10.1021/jm970292n | HaCaT | 1 |
| 21106380 | 10.1016/j.bmc.2010.10.045 | Thioredoxin reductase 1, cytoplasmic | 1 |
| 21106380 | 10.1016/j.bmc.2010.10.045 | Thioredoxin reductase 2, mitochondrial | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine