Compound Detail
CHEMBL253868
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Basic Information
| ChEMBL ID | CHEMBL253868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXVLWKBVIHOIQB-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
5.01
ALogP
5
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 8 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.7 | 8.164 | 2.0 | 5 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.21 | 5.21 | 6180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of C-terminal flag-tagged recombinant human HDAC1 expressed in HEK293... | 37651268 |
| Histone deacetylase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of C-terminal flag-tagged recombinant human HDAC1 expressed in HEK293... | 37651268 |
| Histone deacetylase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HDAC1 | 18060775 |
| Histone deacetylase 1 | IC50 | = | 10.0 | nM | 8.0 | Flag Assay: Novel compounds were tested for their ability to inhibit histone dea... | - |
| Histone deacetylase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of C-terminal flag-tagged recombinant human HDAC1 expressed in HEK293... | 37651268 |
| Histone deacetylase 2 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of HDAC2 | 18060775 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3000.0 | nM | 5.52 | Displacement of [35S]MK-499 from ERG expressed in HEK293 cells | 18060775 |
| Histone deacetylase 3 | IC50 | = | 6180.0 | nM | 5.21 | Inhibition of HDAC3 | 18060775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 1 | 5 |
| 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 | HCT-116 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Cytochrome P450 3A4 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Cytochrome P450 2C9 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Cytochrome P450 2D6 | 1 |
| 18060775 | 10.1016/j.bmcl.2007.11.047 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine