Compound Detail
CHEMBL5505867
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3O)cn(C)c2=O)CC[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL5505867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNDADKWZJTWZMM-SPRAOHHPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
6.34
ALogP
5
HBA
2
HBD
71.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.16 | 5.16 | 6950.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.12 | 5.12 | 7570.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.73 | 4.73 | 18550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 6950.0 | nM | 5.16 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 38527379 |
| HCT-116 | IC50 | = | 7570.0 | nM | 5.12 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 38527379 |
| MDA-MB-231 | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 38527379 |
| PC-3 | IC50 | = | 18550.0 | nM | 4.73 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 38527379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38527379 | 10.1016/j.ejmech.2024.116314 | A549 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | MDA-MB-231 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | MDA-MB-435 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | SNB-19 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | HCT-116 | 1 |
| 38527379 | 10.1016/j.ejmech.2024.116314 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine