Compound Detail
CHEMBL216249
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Basic Information
| ChEMBL ID | CHEMBL216249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITBJYBBUNSWTMI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
376.8
MW (Da)
3.02
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of... | 17095213 |
| MCF7 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of MCF7 cell proliferation (mean of two experiments) | 17095213 |
| MDA-MB-231 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) | 17095213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17095213 | 10.1016/j.bmcl.2006.10.048 | Histone deacetylase 1 | 1 |
| 17095213 | 10.1016/j.bmcl.2006.10.048 | MCF7 | 1 |
| 17095213 | 10.1016/j.bmcl.2006.10.048 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine