Compound Detail
CHEMBL1793944
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CCC(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)SC(C)=O
Basic Information
| ChEMBL ID | CHEMBL1793944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMLFRAJSAWUTBS-JMUZYZKLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
697.9
MW (Da)
4.19
ALogP
9
HBA
3
HBD
138.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Histone deacetylase CHEMBL4740 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 73.0 | nM | 7.14 | Inhibitory activity against histone deacetylase (HDAC) derived from partially pu... | 11206438 |
| Histone deacetylase | IC50 | = | 110.0 | nM | 6.96 | Inhibitory activity against histone deacetylase (HDAC) from partially purified e... | 11206438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206438 | 10.1016/s0960-894x(00)00604-1 | Histone deacetylase | 2 |
| 11206438 | 10.1016/s0960-894x(00)00604-1 | Plasmodium falciparum | 1 |
| 11206438 | 10.1016/s0960-894x(00)00604-1 | Eimeria tenella | 1 |
Data from ChEMBL 36 via Core Engine