Compound Detail
CHEMBL4847454
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Basic Information
| ChEMBL ID | CHEMBL4847454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQXHVDRLLDPMQG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
3.15
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.3 | 8.245 | 5.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.41 | 6.145 | 392.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.25 | 5.25 | 5610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.66 | hr | Mus musculus |
| T1/2 | 4.027 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincub... | 33830764 |
| Histone deacetylase 6 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of human HDAC6 preincubated for 15 mins followed by substrate additio... | 33799069 |
| Histone deacetylase 1 | IC50 | = | 392.0 | nM | 6.41 | Inhibition of human HDAC1 preincubated for 15 mins followed by substrate additio... | 33799069 |
| Histone deacetylase 1 | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincub... | 33830764 |
| Histone deacetylase 8 | IC50 | = | 5610.0 | nM | 5.25 | Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preinc... | 33830764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33830764 | 10.1021/acs.jmedchem.0c02210 | ADMET | 4 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 6 | 3 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Unchecked | 2 |
| 33799069 | 10.1016/j.ejmech.2021.113383 | Histone deacetylase 6 | 1 |
| 33799069 | 10.1016/j.ejmech.2021.113383 | Histone deacetylase 1 | 1 |
| 33799069 | 10.1016/j.ejmech.2021.113383 | Unchecked | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Class 1 histone deacetylase | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 1 | 1 |
| 33830764 | 10.1021/acs.jmedchem.0c02210 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine