Compound Detail
CHEMBL360194
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CC1(C)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL360194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWZYWFHHLWISBR-SLFFLAALSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
0.55
ALogP
6
HBA
5
HBD
156.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Histone deacetylase 1 CHEMBL2915 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Histone deacetylase CHEMBL2095943 | IC50 | 7.67 | 7.06 | 21.2 | 3 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells | 18054239 |
| Histone deacetylase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of HDAC1 in rat liver extract | 18054239 |
| Histone deacetylase | IC50 | = | 21.2 | nM | 7.67 | Inhibitory activity against rat liver Histone deacetylase with substrate 5b | 15456267 |
| Histone deacetylase 6 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells | 18054239 |
| Histone deacetylase | IC50 | = | 137.0 | nM | 6.86 | Inhibitory activity against rat liver Histone deacetylase with substrate 3a | 15456267 |
| Histone deacetylase | IC50 | = | 226.0 | nM | 6.65 | Inhibitory activity against rat liver Histone deacetylase with substrate 3b | 15456267 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of HDAC6 in rat liver extract | 18054239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456267 | 10.1021/jm0497592 | Histone deacetylase | 3 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Unchecked | 3 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Histone deacetylase 1 | 2 |
| 15456267 | 10.1021/jm0497592 | Unchecked | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine