Compound Detail
CHEMBL470791
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL470791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHUJWKLXOJFZOZ-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
3.36
ALogP
6
HBA
3
HBD
100.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.6
IC50 1 meas. best 7.96
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Kd | 7.32 | 7.32 | 48.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.96 | 4.96 | 10980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human HDAC1 expressed in mammalian cells | 18951790 |
| Histone deacetylase 2 | Kd | = | 25.0 | nM | 7.6 | Binding affinity to C-terminal His-tagged human HDAC2 (2 to 488 residues) in tra... | 37651268 |
| Histone deacetylase 1 | Kd | = | 48.0 | nM | 7.32 | Binding affinity to human HDAC1 assessed as dissociation constant | 37651268 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 10980.0 | nM | 4.96 | Displacement of [35S]MK499 from human ERG expressed in HEK293 cells | 18951790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 1 | 4 |
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 2 | 4 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 1 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | HCT-116 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine