Compound Detail
CHEMBL393361
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
CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL393361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUKSPXZKBQODPU-BLYWNKSJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
-0.56
ALogP
7
HBA
5
HBD
142.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.76 | 7.76 | 17.5 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.31 | 5.31 | 4922.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of HDAC in HeLa nuclear extract in presence of DTT | 17958342 |
| Histone deacetylase 1 | IC50 | = | 17.5 | nM | 7.76 | Inhibition of HDAC1 in presence of DTT | 17958342 |
| Histone deacetylase 6 | IC50 | = | 4922.0 | nM | 5.31 | Inhibition of HDAC6 in presence of DTT | 17958342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958342 | 10.1021/jm0703800 | MCF7 | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase 1 | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine