Compound Detail
CHEMBL371915
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Basic Information
| ChEMBL ID | CHEMBL371915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDKVLAFZMJRTEA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
6.03
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 6.16 | 5.6733 | 700.0 | 3 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 700.0 | nM | 6.16 | Binding affinity to Hsp90 by fluorescent polarization assay | 16202589 |
| Heat shock protein HSP90 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of Hsp90 in human SKBR3 cells assessed as interaction with Cy3b-conju... | 18762423 |
| Heat shock protein HSP 90-beta | IC50 | = | 700.0 | nM | 6.16 | Binding affinity to Hsp90 by fluorescence polarization assay | 19017562 |
| SK-BR-3 | IC50 | = | 6000.0 | nM | 5.22 | Growth inhibition of human SKBR3 cells over expressing HER2 accessed as cell via... | 18762423 |
| Heat shock protein HSP90 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation after 24 h... | 18762423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18762423 | 10.1016/j.bmcl.2008.08.022 | Heat shock protein HSP90 | 4 |
| 16202589 | 10.1016/j.bmcl.2005.08.092 | HCT-116 | 1 |
| 16202589 | 10.1016/j.bmcl.2005.08.092 | Heat shock protein HSP90 | 1 |
| 16202589 | 10.1016/j.bmcl.2005.08.092 | BT-474 | 1 |
| 18762423 | 10.1016/j.bmcl.2008.08.022 | SK-BR-3 | 1 |
| 19017562 | 10.1016/j.bmc.2008.10.087 | HCT-116 | 1 |
| 19017562 | 10.1016/j.bmc.2008.10.087 | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine