Compound Detail
CHEMBL5408594
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Basic Information
| ChEMBL ID | CHEMBL5408594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHHICSIFCSRFEB-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
355.3
MW (Da)
2.77
ALogP
8
HBA
0
HBD
95.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
IC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Histone deacetylase 6 CHEMBL1865 | EC50 | 6.5 | 6.5 | 316.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 0.7943 | nM | 9.1 | Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant... | 37797307 |
| Histone deacetylase 6 | EC50 | = | 316.23 | nM | 6.5 | Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylat... | 37797307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37797307 | 10.1021/acs.jmedchem.3c01269 | Histone deacetylase 6 | 3 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | THP-1 | 2 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | No relevant target | 1 |
| 37797307 | 10.1021/acs.jmedchem.3c01269 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine