Compound Detail
CHEMBL1790596
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CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL1790596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXBBWXNGRCPZMD-WKNJGTSGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
1.15
ALogP
7
HBA
4
HBD
157.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL2878 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Histone deacetylase 8 CHEMBL2347 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Histone deacetylase 5 CHEMBL2768 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 29.0 | nM | 7.54 | Inhibitory activity against histone deacetylase 6 prepared from mouse melanoma B... | 15109626 |
| Histone deacetylase 1 | IC50 | = | 33.0 | nM | 7.48 | Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse mel... | 15109626 |
| Histone deacetylase 8 | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity against histone deacetylase 8 prepared from mouse melanoma B... | 15109626 |
| Histone deacetylase 5 | IC50 | = | 89.0 | nM | 7.05 | Inhibitory activity against histone deacetylase (HDAC4) prepared from mouse mela... | 15109626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109626 | 10.1016/j.bmcl.2004.03.018 | Histone deacetylase | 2 |
| 15109626 | 10.1016/j.bmcl.2004.03.018 | Histone deacetylase 1 | 1 |
| 15109626 | 10.1016/j.bmcl.2004.03.018 | Histone deacetylase 5 | 1 |
| 15109626 | 10.1016/j.bmcl.2004.03.018 | Histone deacetylase 6 | 1 |
| 15109626 | 10.1016/j.bmcl.2004.03.018 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine