Compound Detail
CHEMBL201075
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Basic Information
| ChEMBL ID | CHEMBL201075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHWJJQKFCHXYLD-ZUVMSYQZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
1.42
ALogP
4
HBA
2
HBD
81.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2095943 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 410.0 | nM | 6.39 | Inhibition of HDAC in rat liver homogenate | 16420064 |
| Histone deacetylase | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of HDAC in human leukemic CEM cells | 16420064 |
| CCRF-CEM | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of human leukemic CEM cell viability | 16420064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420064 | 10.1021/jm051010j | Histone deacetylase | 2 |
| 16420064 | 10.1021/jm051010j | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine