Compound Detail
CHEMBL4633409
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Basic Information
| ChEMBL ID | CHEMBL4633409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOYSLHNWDIQPJZ-VMPITWQZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
1.39
ALogP
6
HBA
4
HBD
127.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincu... | 32061484 |
| Histone deacetylase 8 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A ... | 32061484 |
| Histone deacetylase 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincuba... | 32061484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32061484 | 10.1016/j.bmc.2020.115345 | Histone deacetylase 1 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Histone deacetylase 6 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Histone deacetylase 8 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | A549 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | MCF7 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine