Compound Detail
CHEMBL2261308
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O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2261308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNKFFCBZYFGCQN-ZQDRKSDISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
718.6
MW (Da)
3.33
ALogP
14
HBA
9
HBD
278.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.58 | 5.58 | 2630.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 2630.27 | nM | 5.58 | Inhibition of Rattus norvegicus (rat) lens aldose reductase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38489246 | 10.1021/acs.jmedchem.3c02424 | 3',5'-cyclic-AMP phosphodiesterase 4D | 3 |
| - | 10.1007/s00044-011-9681-6 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine