Compound Detail
CHEMBL2094337
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Basic Information
| ChEMBL ID | CHEMBL2094337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRXULFWGEYSULN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
227.7
MW (Da)
2.67
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 5.37 | 5.365 | 4300.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.43 | 4.43 | 37400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of human HDAC8 using Fluor de Lys(R) as substrate by fluorimetric ass... | 28241112 |
| Trypanosoma brucei brucei | IC50 | = | 3760.0 | nM | 5.42 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| Histone deacetylase 8 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys(R) as substrate by fl... | 28241112 |
| Histone deacetylase 8 | IC50 | = | 4365.16 | nM | 5.36 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
| Histone deacetylase 1 | IC50 | = | 19400.0 | nM | 4.71 | Inhibition of human HDAC1 using Z(Ac)Lys-AMC as substrate by fluorimetric assay | 28241112 |
| Histone deacetylase 6 | IC50 | = | 37400.0 | nM | 4.43 | Inhibition of human HDAC6 using Z(Ac)Lys-AMC as substrate by fluorimetric assay | 28241112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Histone deacetylase 8 | 2 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 1 |
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Histone deacetylase 1 | 1 |
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Histone deacetylase 6 | 1 |
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine