Compound Detail
CHEMBL454428
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O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
Basic Information
| ChEMBL ID | CHEMBL454428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIZBWUUJNJEYCM-JNHRPPPUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
-1.16
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against MDR1 Pgp under-expressing human HCT116 cells after 24 hrs b... | 17949858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17949858 | 10.1016/j.ejmech.2007.08.009 | HCT-116 | 1 |
| 17949858 | 10.1016/j.ejmech.2007.08.009 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine