Compound Detail
CHEMBL5619934
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COc1cc(-c2c(C)nc3cc(-c4cccs4)nn3c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5619934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZKAKXWNEWSLER-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
6.15
ALogP
10
HBA
0
HBD
85.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.58 | 8.555 | 2.6 | 2 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 8.0 | 7.785 | 10.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2.65 | nM | 8.58 | Reversal of paclitaxel resistance in human MCF7 cells assessed as reduction in p... | 39151276 |
| MCF7 | IC50 | = | 2.96 | nM | 8.53 | Reversal of paclitaxel resistance in human MCF7 cells assessed as reduction in p... | 39151276 |
| NCI/ADR-RES | IC50 | = | 10.07 | nM | 8.0 | Reversal of paclitaxel resistance in human MCF7ADR cells assessed as reduction i... | 39151276 |
| NCI/ADR-RES | IC50 | = | 27.0 | nM | 7.57 | Reversal of paclitaxel resistance in human MCF7ADR cells assessed as reduction i... | 39151276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39151276 | 10.1016/j.ejmech.2024.116761 | NCI/ADR-RES | 25 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | MCF7 | 7 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | ATP-dependent translocase ABCB1 | 5 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | Tubulin | 3 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | HEK-293T | 1 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | GES1 | 1 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | HUVEC | 1 |
| 39151276 | 10.1016/j.ejmech.2024.116761 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine