Compound Detail
CHEMBL444355
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 | CHEMBL444355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUWGREFGSDPMIN-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
4.72
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 5.48 | 5.24 | 3300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 3300.0 | nM | 5.48 | Binding affinity to Hsp90 by fluorescent polarization assay | 16202589 |
| Heat shock protein HSP90 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of Hsp90 in human SKBR3 cells assessed as interaction with Cy3b-conju... | 18762423 |
| Heat shock protein HSP90 | IC50 | = | 13000.0 | nM | 4.89 | PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16202589 | 10.1016/j.bmcl.2005.08.092 | Heat shock protein HSP90 | 1 |
| 16202589 | 10.1016/j.bmcl.2005.08.092 | HCT-116 | 1 |
| 18762423 | 10.1016/j.bmcl.2008.08.022 | Heat shock protein HSP90 | 1 |
| 18762423 | 10.1016/j.bmcl.2008.08.022 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine