Compound Detail
CHEMBL4867041
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Basic Information
| ChEMBL ID | CHEMBL4867041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAYJCKDEPAKXQN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.2
MW (Da)
3.76
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.11 | 5.11 | 7740.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubate... | 34392190 |
| Histone deacetylase 8 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... | 34392190 |
| Histone deacetylase 6 | IC50 | = | 7740.0 | nM | 5.11 | Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 m... | 34392190 |
| Histone deacetylase 1 | IC50 | = | 21100.0 | nM | 4.68 | 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