Compound Detail
CHEMBL2261578
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COC(=O)c1cc2cc3cc4cc(CC(=O)O)c(C(=O)/C=C(\O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1
Basic Information
| ChEMBL ID | CHEMBL2261578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGEDVBUCHDZLTH-MOSHPQCFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.5
MW (Da)
4.72
ALogP
11
HBA
4
HBD
190.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 8.89 | 8.89 | 1.3 | 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 | = | 1.288 | nM | 8.89 | Inhibition of Rattus norvegicus (rat) lens aldose reductase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9681-6 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine