Compound Detail
CHEMBL2426507
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C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O
Basic Information
| ChEMBL ID | CHEMBL2426507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBLYUGWIFLXCPD-CDWXYHGHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
1.18
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 13700.0 | nM | 4.86 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24044895 |
| MDA-MB-231 | IC50 | = | 21100.0 | nM | 4.68 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 24044895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24044895 | 10.1016/j.ejmech.2013.07.018 | MCF-10A | 1 |
| 24044895 | 10.1016/j.ejmech.2013.07.018 | MDA-MB-231 | 1 |
| 24044895 | 10.1016/j.ejmech.2013.07.018 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine