Compound Detail
CHEMBL216176
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(Cl)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL216176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOSXIBFYXLNQOM-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.0
MW (Da)
5.34
ALogP
4
HBA
3
HBD
100.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of HDAC1 (mean IC50) | 16987657 |
| HeLa | IC50 | = | 520.0 | nM | 6.28 | Inhibition of HeLa cell proliferation | 16987657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16987657 | 10.1016/j.bmcl.2006.09.002 | Histone deacetylase 1 | 1 |
| 16987657 | 10.1016/j.bmcl.2006.09.002 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine