Compound Detail
CHEMBL143327
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Basic Information
| ChEMBL ID | CHEMBL143327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMTHYZUOJBKOQM-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.15
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.42 | 7.0 | 38.0 | 2 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| Histone deacetylase CHEMBL2095943 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of HDAC from human HeLa cells | 18672316 |
| Histone deacetylase HD2 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration against maize Histone deacetylase 2 | 14613312 |
| Histone deacetylase HD2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of maize Histone deacetylase 2 (HD-2) activity | 10579829 |
| Histone deacetylase | IC50 | = | 265.0 | nM | 6.58 | Inhibitory concentration against rat liver Histone deacetylase | 14613312 |
| Histone deacetylase | IC50 | = | 265.0 | nM | 6.58 | Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% | 11831887 |
| HeLa | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human HeLa cells after 4 hrs by WST-1 assay | 18672316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11831887 | 10.1021/jm015568c | Histone deacetylase | 2 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase HD2 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 10579829 | 10.1021/jm991091h | Histone deacetylase HD2 | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine