Compound Detail
CHEMBL4076426
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Basic Information
| ChEMBL ID | CHEMBL4076426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADHBBMWJPPYKJI-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
358.3
MW (Da)
3.78
ALogP
4
HBA
3
HBD
54.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.55 | 8.55 | 2.8 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.17 | 5.1667 | 6680.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5367 | hr | Homo sapiens |
| T1/2 | 1.52 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 2.79 | nM | 8.55 | Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay | 28523102 |
| Histone deacetylase 6 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of HDAC6 (unknown origin) | 36073117 |
| Histone deacetylase 1 | IC50 | = | 6680.0 | nM | 5.17 | Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 36073117 |
| Histone deacetylase 1 | IC50 | = | 6680.0 | nM | 5.17 | Inhibition of HDAC1 (unknown origin) | 36073117 |
| Histone deacetylase 1 | IC50 | = | 6880.0 | nM | 5.16 | Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay | 28523102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Liver | 4 |
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Histone deacetylase 1 | 2 |
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Histone deacetylase 6 | 2 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 1 | 2 |
| 28523102 | 10.1021/acsmedchemlett.7b00012 | Unchecked | 1 |
| 36073117 | 10.1021/acs.jmedchem.2c00853 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine