Compound Detail
CHEMBL4642047
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Basic Information
| ChEMBL ID | CHEMBL4642047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXCJJCXDRMEQEN-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
5.07
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Kd 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.1 | 7.035 | 79.8 | 2 |
| Histone deacetylase 8 CHEMBL3192 | Kd | 7.02 | 7.02 | 95.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 79.8 | nM | 7.1 | Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... | 32672458 |
| Histone deacetylase 8 | Kd | = | 95.1 | nM | 7.02 | Binding affinity to His-tagged recombinant human HDAC8 by SPR assay | 32672458 |
| Histone deacetylase 8 | IC50 | = | 108.0 | nM | 6.97 | Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... | 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