Compound Detail
CHEMBL199505
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Basic Information
| ChEMBL ID | CHEMBL199505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NANFVDQWIFFKGJ-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.9
MW (Da)
3.22
ALogP
7
HBA
1
HBD
88.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.69
EC50 3 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | EC50 | 5.35 | 5.345 | 4500.0 | 2 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.69 | 4.69 | 20600.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.56 | 4.56 | 27300.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | EC50 | = | 4500.0 | nM | 5.35 | Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line | 16392823 |
| Heat shock protein HSP 90-beta | EC50 | = | 4600.0 | nM | 5.34 | Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line | 16392823 |
| Heat shock protein HSP 90-alpha | EC50 | = | 4600.0 | nM | 5.34 | biochemical assay: The biochemical assay tests competitive binding of compounds ... | - |
| SK-BR-3 | IC50 | = | 20600.0 | nM | 4.69 | Growth inhibition in human breast cancer SKBr3 cell line using SRB | 16392823 |
| MDA-MB-468 | IC50 | = | 27300.0 | nM | 4.56 | Growth inhibition in human breast cancer MDA-MB-468 cell line using SRB | 16392823 |
| Heat shock protein HSP 90-beta | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Her2 degradation in human breast cancer SKBr3 cell line | 16392823 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 30000.0 | nM | 4.52 | biochemical assay: The biochemical assay tests competitive binding of compounds ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392823 | 10.1021/jm0508078 | Heat shock protein HSP 90-beta | 3 |
| 16392823 | 10.1021/jm0508078 | MDA-MB-468 | 2 |
| 16392823 | 10.1021/jm0508078 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine