Compound Detail
CHEMBL486750
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Basic Information
| ChEMBL ID | CHEMBL486750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUODKSAJAYXMND-QGZVFWFLSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.9
MW (Da)
4.13
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.24
EC50 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2058 CHEMBL613503 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 8.12 | 7.7525 | 7.6 | 4 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 7.74 | 7.74 | 18.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2058 | IC50 | = | 5.8 | nM | 8.24 | Cytotoxicity against human A2058 cells by MTT assay | 18929486 |
| Heat shock protein HSP90 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation | 18929486 |
| MDA-MB-231 | IC50 | = | 8.9 | nM | 8.05 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 18929486 |
| Heat shock protein HSP90 | EC50 | = | 18.3 | nM | 7.74 | Inhibition of Hsp90 in human A2058 cells | 18929486 |
| Heat shock protein HSP90 | IC50 | = | 19.1 | nM | 7.72 | Inhibition of Hsp90 in human MDA-MB-231 cells assessed as Akt degradation | 18929486 |
| Heat shock protein HSP90 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Hsp90 in human H1299 cells after 24 hrs by Akt luminex assay | 18929486 |
| Heat shock protein HSP90 | IC50 | = | 33.5 | nM | 7.47 | Inhibition of Hsp90 in human A2058 cells assessed as Akt degradation | 18929486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18929486 | 10.1016/j.bmcl.2008.09.081 | Heat shock protein HSP90 | 5 |
| 18929486 | 10.1016/j.bmcl.2008.09.081 | Unchecked | 2 |
| 18929486 | 10.1016/j.bmcl.2008.09.081 | MDA-MB-231 | 1 |
| 18929486 | 10.1016/j.bmcl.2008.09.081 | A2058 | 1 |
Data from ChEMBL 36 via Core Engine