Compound Detail
CHEMBL228989
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Basic Information
| ChEMBL ID | CHEMBL228989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMFMDUMCAGDUGD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
288.7
MW (Da)
2.12
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 5.4 | 5.26 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 4000.0 | nM | 5.4 | Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh... | 17488003 |
| Heat shock protein HSP90 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation | 17488003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17488003 | 10.1021/jm050752+ | Heat shock protein HSP90 | 2 |
Data from ChEMBL 36 via Core Engine