Compound Detail
CHEMBL5426860
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Basic Information
| ChEMBL ID | CHEMBL5426860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMOMKRLKTBLUDF-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
4.20
ALogP
7
HBA
3
HBD
138.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| ES-2 CHEMBL5058622 | IC50 | 7.91 | 7.91 | 12.4 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.79 | 7.79 | 16.2 | 1 |
| HeLa CHEMBL399 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.91 | nM | 8.54 | Cytotoxicity against human 95-D cells by MTT assay | 37315698 |
| MCF7 | IC50 | = | 2.89 | nM | 8.54 | Cytotoxicity against human MCF7 cells by MTT assay | 37315698 |
| MDA-MB-231 | IC50 | = | 5.26 | nM | 8.28 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 37315698 |
| ES-2 | IC50 | = | 12.4 | nM | 7.91 | Cytotoxicity against human ES2 cells by MTT assay | 37315698 |
| Heat shock protein HSP90 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Hsp90 (unknown origin) | 37315698 |
| A549 | IC50 | = | 16.2 | nM | 7.79 | Cytotoxicity against human A549 cells by MTT assay | 37315698 |
| HeLa | IC50 | = | 19.0 | nM | 7.72 | Cytotoxicity against human HeLa cells by MTT assay | 37315698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37315698 | 10.1016/j.bmcl.2023.129375 | Heat shock protein HSP90 | 1 |
| 37315698 | 10.1016/j.bmcl.2023.129375 | A549 | 1 |
| 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