Compound Detail
CHEMBL5410777
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Basic Information
| ChEMBL ID | CHEMBL5410777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMCYUTQVBKAXJN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.55
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.61 | 6.61 | 247.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 10.11 | nM | 8.0 | Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... | 36215854 |
| Histone deacetylase 1 | IC50 | = | 247.5 | nM | 6.61 | Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... | 36215854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36215854 | 10.1016/j.ejmech.2022.114705 | Histone deacetylase 1 | 1 |
| 36215854 | 10.1016/j.ejmech.2022.114705 | Histone deacetylase 6 | 1 |
| 36215854 | 10.1016/j.ejmech.2022.114705 | A549 | 1 |
Data from ChEMBL 36 via Core Engine