Compound Detail
CHEMBL377371
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Basic Information
| ChEMBL ID | CHEMBL377371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYKVIKAAJZSJSE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
499.0
MW (Da)
5.09
ALogP
11
HBA
1
HBD
118.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.52
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 30.0 | nM | 7.52 | Viability of MCF7 cells by MTS assay | 16913725 |
| Heat shock protein HSP90 | IC50 | = | 30.0 | nM | 7.52 | Ability to degrade Her2 in MCF7 cells | 16913725 |
| Heat shock protein HSP 90-beta | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation | 19017562 |
| Heat shock protein HSP90 | EC50 | = | 60.0 | nM | 7.22 | Binding affinity to Hsp90 in MCF7 cell lysate | 16913725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913725 | 10.1021/jm051146h | No relevant target | 2 |
| 16913725 | 10.1021/jm051146h | Heat shock protein HSP90 | 2 |
| 16913725 | 10.1021/jm051146h | Serum | 1 |
| 16913725 | 10.1021/jm051146h | MCF7 | 1 |
| 19017562 | 10.1016/j.bmc.2008.10.087 | Heat shock protein HSP 90-beta | 1 |
| 20055425 | 10.1021/jm9004708 | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine