Compound Detail
CHEMBL412598
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COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
Basic Information
| ChEMBL ID | CHEMBL412598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAUOSDUSMVNOQK-UMSFTDKQSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.56
ALogP
4
HBA
4
HBD
116.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.23 | 6.2 | 590.0 | 3 |
| HeLa CHEMBL399 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 590.0 | nM | 6.23 | Inhibition of HDAC1 (mean IC50) | 16987657 |
| Histone deacetylase 1 | IC50 | = | 590.0 | nM | 6.23 | Inhibition of human HDAC1 | 18247554 |
| HeLa | IC50 | = | 730.0 | nM | 6.14 | Inhibition of HeLa cell proliferation | 16987657 |
| Histone deacetylase 1 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of HDAC1 from human HeLa cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 2 |
| 16987657 | 10.1016/j.bmcl.2006.09.002 | Histone deacetylase 1 | 1 |
| 16987657 | 10.1016/j.bmcl.2006.09.002 | HeLa | 1 |
| 18247554 | 10.1021/jm7011408 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine