Compound Detail
CHEMBL5434545
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
Basic Information
| ChEMBL ID | CHEMBL5434545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRBAUKMBFQDKJI-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.70
ALogP
7
HBA
3
HBD
129.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.87 | 8.87 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| HeLa CHEMBL399 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| ES-2 CHEMBL5058622 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| A549 CHEMBL392 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.35 | nM | 8.87 | Cytotoxicity against human MCF7 cells by MTT assay | 37315698 |
| Unchecked | IC50 | = | 1.69 | nM | 8.77 | Cytotoxicity against human 95-D cells by MTT assay | 37315698 |
| HeLa | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human HeLa cells by MTT assay | 37315698 |
| MDA-MB-231 | IC50 | = | 2.81 | nM | 8.55 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 37315698 |
| ES-2 | IC50 | = | 8.6 | nM | 8.07 | Cytotoxicity against human ES2 cells by MTT assay | 37315698 |
| A549 | IC50 | = | 8.65 | nM | 8.06 | Cytotoxicity against human A549 cells by MTT assay | 37315698 |
| Heat shock protein HSP90 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Hsp90 (unknown origin) | 37315698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37315698 | 10.1016/j.bmcl.2023.129375 | A549 | 28 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | Heat shock protein HSP90 | 4 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | Unchecked | 1 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | MCF7 | 1 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | MDA-MB-231 | 1 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | HeLa | 1 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | ES-2 | 1 |
Data from ChEMBL 36 via Core Engine