Compound Detail
CHEMBL244887
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Basic Information
| ChEMBL ID | CHEMBL244887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDFCMTMEFASINY-SOFGYWHQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
337.3
MW (Da)
3.19
ALogP
5
HBA
2
HBD
88.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
EC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| Histone deacetylase CHEMBL2093865 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 650.0 | nM | 6.19 | Inhibition of HDAC in HeLa cells | 17691763 |
| Histone deacetylase 1 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of recombinant HDAC1 in HeLa cells | 17691763 |
| Histone deacetylase | EC50 | = | 4100.0 | nM | 5.39 | Inhibition of HDAC in HeLa cells assessed as induction of human histone H3 hyper... | 17691763 |
| HeLa | IC50 | = | 4110.0 | nM | 5.39 | Cytotoxicity against HeLa cells | 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