Compound Detail
CHEMBL271799
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COc1ccc2[nH]c(C)c(CN[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(-c4ccccc4)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL271799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGSFNRNTFPEYSX-HKBQPEDESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
6.79
ALogP
4
HBA
3
HBD
83.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.75 | 7.195 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human HDAC1 | 18247554 |
| Histone deacetylase 1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of HDAC1 from human HeLa cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 2 |
Data from ChEMBL 36 via Core Engine