Compound Detail
CHEMBL3309855
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O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCOCCCCOCC[C@@H](NC1=O)C(=O)N2)NO
Basic Information
| ChEMBL ID | CHEMBL3309855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXKQXLASRORHNH-ZGXWSNOMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
-0.49
ALogP
8
HBA
5
HBD
175.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Histone deacetylase 6 CHEMBL2878 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
| Histone deacetylase 4 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
| Histone deacetylase 6 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25022972 | 10.1016/j.bmc.2014.06.031 | Unchecked | 2 |
| 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