Compound Detail
CHEMBL244040
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COc1ccc2c(c1)cc(C(=O)c1ccc(/C=C/C(=O)NO)cc1)n2S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL244040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVOLSYYFYOKMFA-NTEUORMPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
3.64
ALogP
7
HBA
2
HBD
114.7
PSA (Ų)
0.18
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.27 | 5.27 | 5420.0 | 1 |
| Histone deacetylase CHEMBL2093865 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of HDAC in HeLa cells | 17691763 |
| Histone deacetylase 1 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of recombinant HDAC1 in HeLa cells | 17691763 |
| HeLa | IC50 | = | 5420.0 | nM | 5.27 | Cytotoxicity against HeLa cells | 17691763 |
| Histone deacetylase | EC50 | = | 6900.0 | nM | 5.16 | Inhibition of HDAC in HeLa cells assessed as induction of human histone H3 hyper... | 17691763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17691763 | 10.1021/jm0703136 | Histone deacetylase | 2 |
| 17691763 | 10.1021/jm0703136 | Histone deacetylase 1 | 1 |
| 17691763 | 10.1021/jm0703136 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine