Compound Detail
CHEMBL245749
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Basic Information
| ChEMBL ID | CHEMBL245749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXAZSFUSHCSCKL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
3.63
ALogP
4
HBA
3
HBD
61.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.96 | 1105.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of HDAC1 | 17576064 |
| NON-PROTEIN TARGET | IC50 | = | 1105.0 | nM | 5.96 | Antiproliferative activity against mouse SC9 cells | 17576064 |
| HCT-116 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human HCT116 cells after 5 days by Alamar Blue assay | 23768910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23768910 | 10.1016/j.bmcl.2013.05.053 | Histone deacetylase | 2 |
| 17576064 | 10.1016/j.bmcl.2007.05.091 | Histone deacetylase 1 | 1 |
| 17576064 | 10.1016/j.bmcl.2007.05.091 | NON-PROTEIN TARGET | 1 |
| 23768910 | 10.1016/j.bmcl.2013.05.053 | No relevant target | 1 |
| 23768910 | 10.1016/j.bmcl.2013.05.053 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine