Compound Detail
CHEMBL4640819
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 | CHEMBL4640819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKPKTCLHWHWWML-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
3.32
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.26
Kd 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | Kd | 7.62 | 7.62 | 23.9 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.26 | 7.095 | 55.3 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.42 | 6.42 | 377.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 6.1 | 6.1 | 802.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.06 | 6.06 | 866.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | Kd | = | 23.9 | nM | 7.62 | Binding affinity to His-tagged recombinant human HDAC8 by SPR assay | 32672458 |
| Histone deacetylase 8 | IC50 | = | 55.3 | nM | 7.26 | Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... | 32672458 |
| Histone deacetylase 8 | IC50 | = | 117.0 | nM | 6.93 | Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... | 32672458 |
| Histone deacetylase 3 | IC50 | = | 377.0 | nM | 6.42 | Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human ... | 32672458 |
| Histone deacetylase 11 | IC50 | = | 802.0 | nM | 6.1 | Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculo... | 32672458 |
| Histone deacetylase 6 | IC50 | = | 866.0 | nM | 6.06 | Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculo... | 32672458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 8 | 3 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 3 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 6 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine