Compound Detail
CHEMBL3800182
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Basic Information
| ChEMBL ID | CHEMBL3800182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFEAFZINXHGOQE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
1.92
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.7 | 7.7 | 19.8 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 6.31 | 6.31 | 485.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 19.8 | nM | 7.7 | Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubat... | 26937828 |
| Histone deacetylase 8 | IC50 | = | 485.0 | nM | 6.31 | Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia col... | 26937828 |
| Histone deacetylase 8 | IC50 | = | 489.78 | nM | 6.31 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
| Histone deacetylase 6 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincu... | 26937828 |
| Histone deacetylase 1 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of recombinant human HDAC1 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