Compound Detail
CHEMBL2426511
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C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2426511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKBQSBKDOZCOOM-VTVCHGPLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
3.98
ALogP
9
HBA
1
HBD
125.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24044895 |
| MDA-MB-231 | IC50 | = | 10700.0 | nM | 4.97 | 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