Compound Detail
CHEMBL442585
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Basic Information
| ChEMBL ID | CHEMBL442585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGQQJAWBKVRPGO-CSKARUKUSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
2.65
ALogP
6
HBA
3
HBD
96.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.84 | 6.84 | 145.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.78 | 6.7775 | 165.0 | 4 |
| COLO 205 CHEMBL614561 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 145.0 | nM | 6.84 | Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... | - |
| Histone deacetylase 8 | IC50 | = | 145.0 | nM | 6.84 | Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was i... | - |
| Histone deacetylase 1 | IC50 | = | 165.0 | nM | 6.78 | Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... | - |
| Histone deacetylase 1 | IC50 | = | 165.0 | nM | 6.78 | In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BI... | - |
| Histone deacetylase 1 | IC50 | = | 165.0 | nM | 6.78 | Enzyme Assay: The assay has been carried out in 96 well format and the BIOMOL fl... | - |
| Histone deacetylase 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant HDAC1 by fluorimetric assay | 19181524 |
| COLO 205 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... | 19181524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19181524 | 10.1016/j.bmcl.2009.01.041 | Histone deacetylase 1 | 1 |
| 19181524 | 10.1016/j.bmcl.2009.01.041 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine