Compound Detail
CHEMBL217509
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COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
Basic Information
| ChEMBL ID | CHEMBL217509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMZWRSVSTSZPIR-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
5.81
ALogP
6
HBA
3
HBD
113.2
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 HDAC1 (mean IC50) | 16987657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16987657 | 10.1016/j.bmcl.2006.09.002 | Histone deacetylase 1 | 1 |
| 16987657 | 10.1016/j.bmcl.2006.09.002 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine