Compound Detail
CHEMBL2426503
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C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@@H](OC(C)=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL2426503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLXCWANLSPBFEG-LDYRWJSCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
2.35
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells incubated for 24... | 27276091 |
| MCF7 | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24044895 |
| MDA-MB-231 | IC50 | = | 28600.0 | nM | 4.54 | 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 |
| 27276091 | 10.1021/acs.jnatprod.5b01106 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine