Compound Detail
CHEMBL1163375
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CCC(=O)CCCCC[C@@H]1NC(=O)CNC(=O)C[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1163375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXUWFWJQNFPUFO-GIIILEAUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
3.00
ALogP
5
HBA
4
HBD
140.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 2000.0 | nM | 5.7 | 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