Compound Detail
CHEMBL1793991
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(CN3CCCC3)c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1793991 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | STYUEVXPOBLDCO-YNUFRUNLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
4.06
ALogP
7
HBA
3
HBD
132.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 0.2 | nM | 9.7 | Inhibitory activity against histone deacetylase (HDAC) enzyme derived from parti... | 11206439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Histone deacetylase | 2 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Plasmodium falciparum | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Eimeria tenella | 1 |
Data from ChEMBL 36 via Core Engine