Compound Detail
CHEMBL5432629
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Basic Information
| ChEMBL ID | CHEMBL5432629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNAILSKPCYTEEN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
4.54
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ES-2 CHEMBL5058622 | IC50 | 6.81 | 6.81 | 156.3 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 6.77 | 6.77 | 171.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.67 | 6.67 | 213.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.64 | 6.64 | 229.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 676.2 | 1 |
| A549 CHEMBL392 | IC50 | 6.14 | 6.14 | 729.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ES-2 | IC50 | = | 156.3 | nM | 6.81 | Cytotoxicity against human ES2 cells by MTT assay | 37315698 |
| Heat shock protein HSP90 | IC50 | = | 171.0 | nM | 6.77 | Inhibition of Hsp90 (unknown origin) | 37315698 |
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human HeLa cells by MTT assay | 37315698 |
| MDA-MB-231 | IC50 | = | 213.56 | nM | 6.67 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 37315698 |
| MCF7 | IC50 | = | 229.88 | nM | 6.64 | Cytotoxicity against human MCF7 cells by MTT assay | 37315698 |
| Unchecked | IC50 | = | 676.24 | nM | 6.17 | Cytotoxicity against human 95-D cells by MTT assay | 37315698 |
| A549 | IC50 | = | 729.5 | nM | 6.14 | Cytotoxicity against human A549 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