Compound Detail
CHEMBL1791140
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CCCn1cc([C@@H]2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@H]([C@H](C)CC)NC2=O)c(=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1791140 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QCAGJJVUDIGMDW-NAYSKJGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
3.91
ALogP
7
HBA
3
HBD
146.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL4740 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 28.0 | nM | 7.55 | Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella ext... | 11124001 |
| Histone deacetylase | IC50 | = | 230.0 | nM | 6.64 | Tested for Histone deacetylase enzyme inhibition assay using mammalian cell nucl... | 11124001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11124001 | 10.1021/jm0001976 | Histone deacetylase | 4 |
| 11124001 | 10.1021/jm0001976 | NON-PROTEIN TARGET | 1 |
| 11124001 | 10.1021/jm0001976 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine