Compound Detail
CHEMBL235674
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Basic Information
| ChEMBL ID | CHEMBL235674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASIJNKHQTPQFCQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.07
ALogP
6
HBA
3
HBD
106.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.22 | 7.61 | 6.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.7 | 7.21 | 20.0 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 4.56 | 4.56 | 27710.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.5 | 4.5 | 31738.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of HDAC2 | 18060775 |
| Histone deacetylase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant HDAC1 | 17941625 |
| Histone deacetylase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant HDAC2 | 17941625 |
| Histone deacetylase 1 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of HDAC1 | 18060775 |
| Histone deacetylase 3 | IC50 | = | 27710.0 | nM | 4.56 | Inhibition of HDAC3 | 18060775 |
| Histone deacetylase 8 | IC50 | = | 31738.0 | nM | 4.5 | Inhibition of HDAC8 | 18060775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17941625 | 10.1021/jm701079h | Histone deacetylase 1 | 1 |
| 17941625 | 10.1021/jm701079h | Histone deacetylase 2 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 1 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 2 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 3 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 4 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 5 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 6 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 7 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 8 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine