Compound Detail
CHEMBL3774793
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Basic Information
| ChEMBL ID | CHEMBL3774793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKPDRDKNRMYFAG-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
2.28
ALogP
6
HBA
2
HBD
87.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
EC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | EC50 | 7.31 | 7.31 | 49.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.42 | 6.42 | 379.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.37 | 6.37 | 432.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.85 | 5.85 | 1422.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate ... | 26443078 |
| Histone deacetylase 6 | EC50 | = | 49.4 | nM | 7.31 | Inhibition of HDAC6 in human HeLa cells assessed as induction of tubulin acetyla... | 26443078 |
| Histone deacetylase 1 | IC50 | = | 242.0 | nM | 6.62 | Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate ... | 26443078 |
| HeLa | IC50 | = | 379.0 | nM | 6.42 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 26443078 |
| A-375 | IC50 | = | 432.0 | nM | 6.37 | Antiproliferative activity against human A375 cells after 72 hrs by MTT assay | 26443078 |
| HeLa | EC50 | = | 1260.0 | nM | 5.9 | Induction of histone H3 acetylation in human HeLa cells incubated for 6 hrs by c... | 26443078 |
| Histone deacetylase 8 | IC50 | = | 1422.0 | nM | 5.85 | Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate ... | 26443078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26443078 | 10.1021/acs.jmedchem.5b01342 | Histone deacetylase 6 | 2 |
| 26443078 | 10.1021/acs.jmedchem.5b01342 | Unchecked | 2 |
| 26443078 | 10.1021/acs.jmedchem.5b01342 | HeLa | 2 |
| 26443078 | 10.1021/acs.jmedchem.5b01342 | Histone deacetylase 1 | 1 |
| 26443078 | 10.1021/acs.jmedchem.5b01342 | Histone deacetylase 8 | 1 |
| 26443078 | 10.1021/acs.jmedchem.5b01342 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine