Compound Detail
CHEMBL524817
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C[C@@H]1O[C@@H](N2C(=O)/C(=C3\Nc4ccccc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL524817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVXRSJWDLOZVBS-FSXYTEBQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
0.88
ALogP
7
HBA
4
HBD
119.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.17 | 6.145 | 670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol... | 18434163 |
| MCF7 | IC50 | = | 760.0 | nM | 6.12 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition | 34161865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18434163 | 10.1016/j.bmc.2008.04.003 | 5637 | 2 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | A-427 | 2 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | NON-PROTEIN TARGET | 2 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | MCF7 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine