Compound Detail
CHEMBL5404427
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Basic Information
| ChEMBL ID | CHEMBL5404427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGZYQEHMEGKVMD-AATRIKPKSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
2.60
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.1 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 3.107 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 168.0 | nM | 6.78 | Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| Histone deacetylase 8 | IC50 | = | 3730.0 | nM | 5.43 | Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
| Histone deacetylase 1 | IC50 | = | 17300.0 | nM | 4.76 | Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cell... | 37463500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Unchecked | 12 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 6 | 5 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | NIH3T3 | 5 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | ADMET | 5 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 8 | 3 |
| 37463500 | 10.1021/acs.jmedchem.3c00644 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine