Compound Detail
CHEMBL1793979
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2ccc3c(ccn3C)c2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1793979 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XDKIIJAVVREZPB-SEEOCOAYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
3.19
ALogP
7
HBA
3
HBD
146.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase CHEMBL3626 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards histone deacetylase (HDAC) enzyme derived from chicken ... | 11206439 |
| Histone deacetylase | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against histone deacetylase enzyme derived from partially pu... | 11206439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Unchecked | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Histone deacetylase | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Plasmodium falciparum | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Eimeria tenella | 1 |
Data from ChEMBL 36 via Core Engine