Compound Detail
CHEMBL4873493
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL4873493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRYBEZILSSFQFH-FTJBHMTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
6.11
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubat... | 34413939 |
| Histone deacetylase 6 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of human HDAC6 incubated for 30 mins by Fluor De Lys assay | 34413939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 1 | 1 |
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 2 | 1 |
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 3 | 1 |
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine