Compound Detail
CHEMBL4531880
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Basic Information
| ChEMBL ID | CHEMBL4531880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNPXZSIZLIBULX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.80
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 135.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) usi... | 30463802 |
| Unchecked | IC50 | = | 108.0 | nM | 6.97 | Inhibition of HDAC class 2a/HDAC8 in human Jurkat cells using Boc-Lys-TFA as sub... | 30463802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30463802 | 10.1016/j.bmcl.2018.11.009 | ADMET | 3 |
| 30463802 | 10.1016/j.bmcl.2018.11.009 | Unchecked | 2 |
| 30463802 | 10.1016/j.bmcl.2018.11.009 | No relevant target | 1 |
| 30463802 | 10.1016/j.bmcl.2018.11.009 | Histone deacetylase 4 | 1 |
Data from ChEMBL 36 via Core Engine