Compound Detail
CHEMBL2426510
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C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL2426510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRTIKBMBXBPGNG-XFGMNWCASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.83
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24044895 |
| MDA-MB-231 | IC50 | = | 12900.0 | nM | 4.89 | 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