Compound Detail
CHEMBL592719
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O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
Basic Information
| ChEMBL ID | CHEMBL592719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVYNKHHGAJSMBT-CLAROIROSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
1.82
ALogP
6
HBA
5
HBD
156.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.26 | 8.26 | 5.5 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.04 | 8.04 | 9.1 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Histone deacetylase 6 CHEMBL2878 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of HDAC4 | 20045316 |
| Histone deacetylase 4 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
| Histone deacetylase 1 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of HDAC1 | 20045316 |
| Histone deacetylase 1 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
| Histone deacetylase 6 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of HDAC6 | 20045316 |
| Histone deacetylase 6 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20045316 | 10.1016/j.bmcl.2009.12.054 | Histone deacetylase 4 | 2 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Unchecked | 2 |
| 20045316 | 10.1016/j.bmcl.2009.12.054 | Histone deacetylase 1 | 1 |
| 20045316 | 10.1016/j.bmcl.2009.12.054 | Histone deacetylase 6 | 1 |
| 20045316 | 10.1016/j.bmcl.2009.12.054 | Unchecked | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | No relevant target | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Histone deacetylase 1 | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Histone deacetylase 4 | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine