Compound Detail
CHEMBL3798870
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Basic Information
| ChEMBL ID | CHEMBL3798870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJRKOVTYPFIMNR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.07
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.05 | 7.05 | 88.3 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 6.72 | 6.72 | 189.8 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 88.3 | nM | 7.05 | Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubat... | 26937828 |
| Histone deacetylase 8 | IC50 | = | 189.8 | nM | 6.72 | Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia col... | 26937828 |
| Histone deacetylase 8 | IC50 | = | 190.55 | nM | 6.72 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
| Histone deacetylase 1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincu... | 26937828 |
| Histone deacetylase 6 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincu... | 26937828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26937828 | 10.1021/acs.jmedchem.5b01478 | Histone deacetylase 8 | 2 |
| 26937828 | 10.1021/acs.jmedchem.5b01478 | Schistosoma mansoni | 2 |
| 26937828 | 10.1021/acs.jmedchem.5b01478 | Histone deacetylase 1 | 1 |
| 26937828 | 10.1021/acs.jmedchem.5b01478 | Histone deacetylase 6 | 1 |
| 26937828 | 10.1021/acs.jmedchem.5b01478 | HEK293 | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine