Compound Detail
CHEMBL478891
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Basic Information
| ChEMBL ID | CHEMBL478891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSYWWSFCQSTAPB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
4.04
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.6 | 4.575 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 25000.0 | nM | 4.6 | PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... | - |
| Heat shock protein HSP90 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Hsp90 in human SKBR3 cells assessed as interaction with Cy3b-conju... | 18762423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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