Compound Detail
CHEMBL113690
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Basic Information
| ChEMBL ID | CHEMBL113690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUOSCZDRWRYPRS-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
2.83
ALogP
8
HBA
1
HBD
97.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
EC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 4.4 | 4.4 | 40000.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation | 19017562 |
| Heat shock protein HSP90 | EC50 | = | 3200.0 | nM | 5.5 | Binding affinity towards Heat shock protein HSP 90-alpha inhibitor | 14592488 |
| Heat shock protein HSP 90-beta | EC50 | = | 15000.0 | nM | 4.82 | Inhibition of Hsp90 | 19017562 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibitory activity against HER2 | 16420067 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of Her2 in human MCF7 cells by SDS-PAGE analysis | 35691175 |
| MCF7 | IC50 | = | 50118.72 | nM | 4.3 | Antiproliferative activity evaluated against MCF-7 cell line | 14741278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19017562 | 10.1016/j.bmc.2008.10.087 | Heat shock protein HSP 90-beta | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 14698151 | 10.1016/j.bmcl.2003.11.011 | Heat shock protein HSP90 | 1 |
| 14592488 | 10.1016/j.bmcl.2003.08.065 | Heat shock protein HSP90 | 1 |
| 14741278 | 10.1016/j.bmcl.2003.11.024 | MCF7 | 1 |
| 16420067 | 10.1021/jm0503087 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 24345447 | 10.1016/j.bmcl.2013.11.034 | NCI-H1975 | 1 |
| 35691175 | 10.1016/j.ejmech.2022.114516 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine