Compound Detail
CHEMBL3581414
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C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=C(C)[C@H](c6ccoc6)C[C@@H]5O[C@H](OC)C[C@@H]4[C@]1(C)[C@@H]32
Basic Information
| ChEMBL ID | CHEMBL3581414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDLKVPLICUIRQM-KWNZVEQRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
5.08
ALogP
9
HBA
1
HBD
113.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.81 | 13500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13500.0 | nM | 4.87 | Anti-MDR activity in human MCF7-DOX cells assessed as reversal of cell resistanc... | 34357755 |
| Unchecked | IC50 | = | 17800.0 | nM | 4.75 | Anti-MDR activity in human MCF7-DOX cells assessed as reversal of cell resistanc... | 34357755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25798528 | 10.1021/np501057f | Tobacco mosaic virus | 10 |
| 34357755 | 10.1021/acs.jnatprod.1c00519 | Unchecked | 5 |
| 25798528 | 10.1021/np501057f | HL-60 | 1 |
| 25798528 | 10.1021/np501057f | SMMC-7721 | 1 |
| 25798528 | 10.1021/np501057f | A549 | 1 |
| 25798528 | 10.1021/np501057f | MCF7 | 1 |
| 25798528 | 10.1021/np501057f | SW480 | 1 |
| 34357755 | 10.1021/acs.jnatprod.1c00519 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine