Compound Detail
CHEMBL5579712
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CC(C)=C[C@H](O)C[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5579712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQCWVOBOKJFBLZ-WXIGGWTCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
6.32
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9900.0 | nM | 5.0 | Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... | 38970504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38970504 | 10.1021/acs.jnatprod.4c00313 | A549 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MDA-MB-231 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MCF7 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | KB | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine