Compound Detail
CHEMBL4554511
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Basic Information
| ChEMBL ID | CHEMBL4554511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHGZKRZZDBBXMP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
2.77
ALogP
9
HBA
4
HBD
168.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.417 | hr | Homo sapiens |
| T1/2 | 0.2667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... | 31414801 |
| Histone deacetylase 1 | IC50 | = | 16900.0 | nM | 4.77 | Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 ... | 31414801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31414801 | 10.1021/acs.jmedchem.9b00946 | Salmonella typhimurium | 4 |
| 31414801 | 10.1021/acs.jmedchem.9b00946 | ADMET | 2 |
| 31414801 | 10.1021/acs.jmedchem.9b00946 | Histone deacetylase 1 | 1 |
| 31414801 | 10.1021/acs.jmedchem.9b00946 | Histone deacetylase 6 | 1 |
| 31414801 | 10.1021/acs.jmedchem.9b00946 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine