Compound Detail
CHEMBL96966
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Basic Information
| ChEMBL ID | CHEMBL96966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULRPDWFEDWSIRY-JXMROGBWSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.31
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| HCT-116 CHEMBL394 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibition of partially purified recombinant human Histone deacetylase ... | 11597413 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC | 19136179 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC | 19136179 |
| Histone deacetylase 8 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Homo sapiens (human) HDAC8 | - |
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... | - |
| HCT-116 | EC50 | = | 300.0 | nM | 6.52 | In vitro antiproliferative activity against human colon cancer HCT 116 cells det... | 11597413 |
| Histone deacetylase 1 | EC50 | = | 12000.0 | nM | 4.92 | Concentration of compound required for acetylation of histone-4 in human T24 can... | 11597413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597413 | 10.1016/s0960-894x(01)00552-2 | Histone deacetylase 1 | 2 |
| 19136179 | 10.1016/j.ejmech.2008.12.008 | Unchecked | 2 |
| 11597413 | 10.1016/s0960-894x(01)00552-2 | HCT-116 | 1 |
| - | 10.1007/s00044-011-9571-y | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine