Compound Detail
CHEMBL5199116
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CCC(=O)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C([C@@H](C)CC)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5199116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GREXOPZRGSQSHE-MIBKMMHYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
3.15
ALogP
5
HBA
4
HBD
140.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of HDAC (unknown origin) | 34826681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34826681 | 10.1016/j.bmc.2021.116510 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine