Compound Detail
CHEMBL4552452
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Basic Information
| ChEMBL ID | CHEMBL4552452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEGCTMBFPUZGGV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
2.63
ALogP
7
HBA
2
HBD
93.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.64 | 4.64 | 22940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... | 30525585 |
| Histone deacetylase 8 | IC50 | = | 97.0 | nM | 7.01 | Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... | 30525585 |
| A549 | IC50 | = | 13500.0 | nM | 4.87 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 30525585 |
| Histone deacetylase 11 | IC50 | = | 19800.0 | nM | 4.7 | Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infe... | 30525585 |
| Histone deacetylase 1 | IC50 | = | 22940.0 | nM | 4.64 | Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... | 30525585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 1 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 6 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 8 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Histone deacetylase 11 | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | Unchecked | 1 |
| 30525585 | 10.1021/acs.jmedchem.8b01590 | A549 | 1 |
Data from ChEMBL 36 via Core Engine