Compound Detail
CHEMBL97384
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Basic Information
| ChEMBL ID | CHEMBL97384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKIRBCHKTVYWEY-XCVCLJGOSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.90
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
EC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.22 | 6.22 | 600.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 2 |
| HCT-116 CHEMBL394 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 600.0 | nM | 6.22 | In vitro inhibition of partially purified recombinant human Histone deacetylase ... | 11597413 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HDAC | 19136179 |
| Unchecked | IC50 | = | 602.56 | nM | 6.22 | Inhibition of HDAC | 19136179 |
| Histone deacetylase 8 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Homo sapiens (human) HDAC8 | - |
| Histone deacetylase 1 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... | - |
| HCT-116 | EC50 | = | 900.0 | nM | 6.05 | In vitro antiproliferative activity against human colon cancer HCT 116 cells det... | 11597413 |
| Histone deacetylase 1 | EC50 | = | 2000.0 | nM | 5.7 | 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