Compound Detail
CHEMBL218129
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CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL218129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORYJSCZSOMBCKS-XLTVJXRZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
5.00
ALogP
4
HBA
3
HBD
94.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.27 | 6.0467 | 540.0 | 3 |
| HeLa CHEMBL399 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of HDAC1 (mean IC50) | 16987657 |
| Histone deacetylase 1 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of human HDAC1 | 18247554 |
| HeLa | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of HeLa cell proliferation | 16987657 |
| Histone deacetylase 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of HDAC1 from human HeLa cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 2 |
| 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