Compound Detail
CHEMBL211320
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Basic Information
| ChEMBL ID | CHEMBL211320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXUXBAHHONQYQS-XNTDXEJSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
4.54
ALogP
4
HBA
3
HBD
76.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.43 | 4.43 | 37000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant HDAC1 | 16713259 |
| Histone deacetylase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of HDAC1 | 18247554 |
| HCT-116 | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against human HCT116 cells by MTT assay | 16713259 |
| HCT-116 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of human HCT116 cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16713259 | 10.1016/j.bmcl.2006.05.005 | HCT-116 | 1 |
| 16713259 | 10.1016/j.bmcl.2006.05.005 | Histone deacetylase 1 | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 1 |
| 18247554 | 10.1021/jm7011408 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine