Compound Detail
CHEMBL258813
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Basic Information
| ChEMBL ID | CHEMBL258813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALYLGVYHLHSTHO-HWKANZROSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.50
ALogP
6
HBA
3
HBD
105.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.89 | 6.295 | 130.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human recombinant HDAC1 | 19114304 |
| HCT-116 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human HCT116 cells | 18247554 |
| HCT-116 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human HCT116 cells by MTT assay | 19114304 |
| Histone deacetylase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of HDAC1 | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 1 |
| 18247554 | 10.1021/jm7011408 | HCT-116 | 1 |
| 19114304 | 10.1016/j.bmcl.2008.12.048 | Histone deacetylase 1 | 1 |
| 19114304 | 10.1016/j.bmcl.2008.12.048 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine