Compound Detail
CHEMBL247654
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Basic Information
| ChEMBL ID | CHEMBL247654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IALIYKZOWZSJRW-UXBLZVDNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
3.42
ALogP
4
HBA
2
HBD
82.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| PT-45 CHEMBL612586 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 35.0 | nM | 7.46 | Antiproliferative activity against human PANC1 cells | 17588744 |
| Histone deacetylase 4 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of human HDAC4 | 17588744 |
| Histone deacetylase 1 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of human HDAC1 | 17588744 |
| PT-45 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human drug-resistant PT45 cells | 17588744 |
| Histone deacetylase 6 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human HDAC6 | 17588744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17588744 | 10.1016/j.bmcl.2007.06.038 | PANC-1 | 5 |
| 17588744 | 10.1016/j.bmcl.2007.06.038 | Histone deacetylase 1 | 1 |
| 17588744 | 10.1016/j.bmcl.2007.06.038 | Histone deacetylase 4 | 1 |
| 17588744 | 10.1016/j.bmcl.2007.06.038 | Histone deacetylase 6 | 1 |
| 17588744 | 10.1016/j.bmcl.2007.06.038 | PT-45 | 1 |
Data from ChEMBL 36 via Core Engine