Compound Detail
CHEMBL249198
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Basic Information
| ChEMBL ID | CHEMBL249198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAPQUGGLHGOLHP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.68
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NB-4 CHEMBL614188 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NB-4 | IC50 | = | 250.0 | nM | 6.6 | Growth inhibition of human NB4 cells by SRB assay | 17892933 |
| Histone deacetylase 2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of HDAC2 in HeLa cell lysates | 17892933 |
| HCT-116 | IC50 | = | 500.0 | nM | 6.3 | Growth inhibition of human HCT116 cells by SRB assay | 17892933 |
| NCI-H460 | IC50 | = | 1000.0 | nM | 6.0 | 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 | 2 |
| 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