Compound Detail
CHEMBL5410192
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Basic Information
| ChEMBL ID | CHEMBL5410192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJVSECRBBVXPCQ-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
3.07
ALogP
9
HBA
2
HBD
132.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.8
EC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.8 | 7.52 | 1.6 | 2 |
| Histone deacetylase 6 CHEMBL1865 | EC50 | 7.2 | 7.2 | 63.1 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 11.76 | hr | - |
| T1/2 | 220.8 | hr | - |
| T1/2 | 7.2 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1.585 | nM | 8.8 | Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant... | 37797307 |
| Histone deacetylase 6 | EC50 | = | 63.1 | nM | 7.2 | Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylat... | 37797307 |
| Histone deacetylase 6 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of human recombinant HDAC6 incubated for 30 mins by fluorimetry analy... | 37797307 |
| Histone deacetylase 4 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human recombinant HDAC4 incubated for 30 mins by fluorimetry analy... | 37797307 |
| Histone deacetylase 9 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human recombinant HDAC9 incubated for 30 mins by fluorimetry analy... | 37797307 |
| Histone deacetylase 7 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human recombinant HDAC7 incubated for 30 mins by fluorimetry analy... | 37797307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 6 | 5 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | No relevant target | 4 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | THP-1 | 2 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | ADMET | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 1 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 2 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 3 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 8 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 4 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 5 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 7 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 9 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Polyamine deacetylase HDAC10 | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine