Compound Detail
CHEMBL4440341
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Basic Information
| ChEMBL ID | CHEMBL4440341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDJRUEPOHNBXBZ-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
332.3
MW (Da)
1.18
ALogP
7
HBA
2
HBD
105.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.15 | 6.725 | 7.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.22 | 4.21 | 60000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 624.0 | hr | - |
| T1/2 | 1728.0 | hr | - |
| T1/2 | 504.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... | 31710483 |
| Histone deacetylase 6 | EC50 | = | 19.95 | nM | 7.7 | Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylat... | 37797307 |
| Histone deacetylase 6 | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylat... | 37797307 |
| THP-1 | IC50 | = | 60000.0 | nM | 4.22 | Cytotoxicity against human THP-1 cells assessed as reduction in cell viability b... | 37797307 |
| THP-1 | IC50 | = | 63095.73 | nM | 4.2 | Cytotoxicity against human THP-1 cells assessed as reduction in cell viability b... | 37797307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Unchecked | 10 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | ADMET | 4 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 6 | 4 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | No relevant target | 4 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | THP-1 | 2 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | Histone deacetylase 6 | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | 697 | 1 |
| 31710483 | 10.1021/acs.jmedchem.9b01194 | PBMC | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine