Compound Detail
CHEMBL4789481
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 | CHEMBL4789481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXJXDWNCHLEVAZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
1.77
ALogP
6
HBA
3
HBD
117.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.46
Kd 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peregrin CHEMBL3132741 | Kd | 6.76 | 6.76 | 175.2 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.46 | 6.46 | 344.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.1 | 6.1 | 797.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.04 | 6.04 | 908.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peregrin | Kd | = | 175.2 | nM | 6.76 | Binding affinity to BRPF1 (unknown origin) by Isothermal titration calorimetry | 32497960 |
| Histone deacetylase 6 | IC50 | = | 344.0 | nM | 6.46 | Inhibition of recombinant human HDAC6 using Z-(Ac)Lys-AMC as substrate after 90 ... | 32497960 |
| Histone deacetylase 1 | IC50 | = | 797.0 | nM | 6.1 | Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 ... | 32497960 |
| Histone deacetylase 8 | IC50 | = | 908.0 | nM | 6.04 | Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... | 32497960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32497960 | 10.1016/j.ejmech.2020.112338 | HL-60 | 3 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | THP-1 | 2 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 1 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 6 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 8 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Peregrin | 1 |
Data from ChEMBL 36 via Core Engine