Compound Detail
CHEMBL260958
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Basic Information
| ChEMBL ID | CHEMBL260958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APXRYINGSDDHKM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
5.25
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human HDAC1 | 18247554 |
| HCT-116 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human HCT116 cells | 18247554 |
| Histone deacetylase 1 | EC50 | = | 25000.0 | nM | 4.6 | Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 2 |
| 18247554 | 10.1021/jm7011408 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine