Compound Detail
CHEMBL1164599
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CC[C@H](C)[C@H]1CC(=O)NCC(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL1164599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFAZOSVGFQAKRT-QMZRJTEUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
1.77
ALogP
5
HBA
6
HBD
169.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HDAC in human HeLa cells | 20223566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20223566 | 10.1016/j.ejmech.2010.02.030 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine