Compound Detail
CHEMBL596957
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Basic Information
| ChEMBL ID | CHEMBL596957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEZCKIVFZVYNMQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.9
MW (Da)
4.88
ALogP
7
HBA
3
HBD
105.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.32 | 6.32 | 478.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 11.3 | nM | 7.95 | Inhibition of HDAC in human HeLa cell nuclear extract | 20143778 |
| Epidermal growth factor receptor | IC50 | = | 72.0 | nM | 7.14 | Inhibition of EGFR | 20143778 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 478.2 | nM | 6.32 | Inhibition of HER2 | 20143778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20143778 | 10.1021/jm901453q | Histone deacetylase | 1 |
| 20143778 | 10.1021/jm901453q | Epidermal growth factor receptor | 1 |
| 20143778 | 10.1021/jm901453q | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine