Compound Detail
CHEMBL254213
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O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL254213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBFOLLJCGUCDQP-ZFORQUDYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
0.14
ALogP
10
HBA
6
HBD
187.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.38 | 4.38 | 42000.0 | 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 | = | 1280.0 | nM | 5.89 | Inhibition of rat lens aldose reductase | 18298080 |
| MDA-MB-468 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 33257172 |
| MCF-10A | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth b... | 33257172 |
Literature References
Data from ChEMBL 36 via Core Engine