Compound Detail
CHEMBL4537736
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Basic Information
| ChEMBL ID | CHEMBL4537736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GURICKSYAGJIOY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.81
ALogP
7
HBA
2
HBD
80.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.58 | 4.58 | 26600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 239.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 123.0 | ng.hr.mL-1 | Mus musculus |
| CL | 181.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 433.2 | nM | Mus musculus |
| F | 26.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 20.5 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... | 31710483 |
| Cytochrome P450 3A4 | IC50 | = | 26600.0 | nM | 4.58 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate | 31710483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31710483 | 10.1021/acs.jmedchem.9b01194 | ADMET | 35 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Unchecked | 12 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Histone deacetylase 6 | 5 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Mus musculus | 5 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Histone deacetylase | 2 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | 697 | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | PBMC | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine