Compound Detail
CHEMBL1791402
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1cn(OC)c2ccccc12)[C@H](C)CC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1791402 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WGYDJUMLABBZSI-VWIQTCEGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
641.8
MW (Da)
2.98
ALogP
8
HBA
4
HBD
173.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.06 | 6.94 | 88.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of flag-tagged HDAC4 by Biomol assay | 17956988 |
| Histone deacetylase 4 | IC50 | = | 152.0 | nM | 6.82 | Inhibition of flag-tagged HDAC4 by pull-down assay | 17956988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17956988 | 10.1073/pnas.0706487104 | Histone deacetylase 4 | 4 |
Data from ChEMBL 36 via Core Engine