Compound Detail
CHEMBL4060043
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CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4060043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWWPCQGHWWNGET-DZDJIHHOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
1.10
ALogP
8
HBA
6
HBD
139.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.61 | 4.61 | 24820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 24820.0 | nM | 4.61 | Inhibition of EGF-induced invasion of human MDA-MB-231 cells by MTT assay | 28302401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28302401 | 10.1016/j.bmcl.2017.02.051 | RAW264.7 | 1 |
| 28302401 | 10.1016/j.bmcl.2017.02.051 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine