Compound Detail
CHEMBL3310508
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O=C1N[C@@H]2CCCCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
Basic Information
| ChEMBL ID | CHEMBL3310508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQICYEMFUJEREY-NAVOZUGXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
3.20
ALogP
6
HBA
3
HBD
107.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Histone deacetylase 6 CHEMBL2878 | IC50 | 5.63 | 5.63 | 2319.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human HDAC4 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 ... | 24997578 |
| Histone deacetylase 1 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 ... | 24997578 |
| Histone deacetylase 6 | IC50 | = | 2319.0 | nM | 5.63 | Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 ... | 24997578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24997578 | 10.1016/j.bmc.2014.06.029 | Histone deacetylase 1 | 2 |
| 24997578 | 10.1016/j.bmc.2014.06.029 | Histone deacetylase 4 | 2 |
| 24997578 | 10.1016/j.bmc.2014.06.029 | Histone deacetylase 6 | 2 |
| 24997578 | 10.1016/j.bmc.2014.06.029 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine