Compound Detail
CHEMBL271798
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COc1ccc2[nH]c(C)c(CN[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
Basic Information
| ChEMBL ID | CHEMBL271798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSAUJKOGNGJSIC-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
6.24
ALogP
6
HBA
3
HBD
96.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human HDAC1 | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 2 |
Data from ChEMBL 36 via Core Engine