Compound Detail
CHEMBL1911136
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C=C1C(=O)O[C@H]2C=C(C)[C@@H]3[C@@H]([C@@H](O)[C@H]12)[C@](C)(O)C[C@@H]3OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL1911136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCZBMGWSWYHCAA-PDNFSXIVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
0.72
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24044895 |
| RAW264.7 | IC50 | = | 9200.0 | nM | 5.04 | Antiinflammatory action in mouse RAW264.7 cells assessed as inhibition of LPS-in... | 21894898 |
| MDA-MB-231 | IC50 | = | 11400.0 | nM | 4.94 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 24044895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21894898 | 10.1021/np200319x | RAW264.7 | 2 |
| 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