Compound Detail
CHEMBL251819
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Basic Information
| ChEMBL ID | CHEMBL251819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMXRASXESHHBEI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.28
ALogP
4
HBA
3
HBD
84.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.05 | 7.79 | 9.0 | 3 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of HDAC1 | 18060775 |
| Histone deacetylase 1 | IC50 | = | 12.0 | nM | 7.92 | Flag Assay: Novel compounds were tested for their ability to inhibit histone dea... | - |
| Histone deacetylase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of HDAC1 | 22321215 |
| Histone deacetylase 2 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of HDAC2 | 22321215 |
| HCT-116 | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against human HCT116 cells after 3 days by WST-1 assa... | 22321215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22321215 | 10.1016/j.bmcl.2012.01.053 | HCT-116 | 9 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 1 | 2 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 2 | 2 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 1 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | HCT-116 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine