Compound Detail
CHEMBL425971
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Basic Information
| ChEMBL ID | CHEMBL425971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTFPHPUZCKYECX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.58
ALogP
5
HBA
3
HBD
74.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of... | 17107790 |
| MCF7 | IC50 | = | 1470.0 | nM | 5.83 | Inhibition of MCF7 cell proliferation (mean of two experiments) | 17107790 |
| MDA-MB-231 | IC50 | = | 3510.0 | nM | 5.46 | Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) | 17107790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Histone deacetylase 1 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | MCF7 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine