Compound Detail
CHEMBL251406
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Basic Information
| ChEMBL ID | CHEMBL251406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYIYBZGKHUILKH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
2.49
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of HDAC2 in HeLa cell lysates | 17892933 |
| NB-4 | IC50 | = | 4100.0 | nM | 5.39 | Growth inhibition of human NB4 cells by SRB assay | 17892933 |
| HCT-116 | IC50 | = | 8500.0 | nM | 5.07 | Growth inhibition of human HCT116 cells by SRB assay | 17892933 |
| NCI-H460 | IC50 | = | 10400.0 | nM | 4.98 | Growth inhibition of human H460 cells by SRB assay | 17892933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17892933 | 10.1016/j.bmcl.2007.09.014 | Histone deacetylase 2 | 1 |
| 17892933 | 10.1016/j.bmcl.2007.09.014 | NB-4 | 1 |
| 17892933 | 10.1016/j.bmcl.2007.09.014 | NCI-H460 | 1 |
| 17892933 | 10.1016/j.bmcl.2007.09.014 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine