Compound Detail
CHEMBL4870162
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Basic Information
| ChEMBL ID | CHEMBL4870162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBKKTRVUMQNSHW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.8
MW (Da)
3.31
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 m... | 34392190 |
| Histone deacetylase 8 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubate... | 34392190 |
| Histone deacetylase 8 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... | 34392190 |
| Histone deacetylase 1 | IC50 | = | 18100.0 | nM | 4.74 | Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 m... | 34392190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34392190 | 10.1016/j.ejmech.2021.113745 | Histone deacetylase 8 | 2 |
| 34392190 | 10.1016/j.ejmech.2021.113745 | Schistosoma mansoni | 2 |
| 34392190 | 10.1016/j.ejmech.2021.113745 | Histone deacetylase 1 | 1 |
| 34392190 | 10.1016/j.ejmech.2021.113745 | Histone deacetylase 6 | 1 |
| 34392190 | 10.1016/j.ejmech.2021.113745 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine