Compound Detail
CHEMBL4864510
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4864510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKTFKZLLNYCXES-FTJBHMTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
5.84
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 144.0 | nM | 6.84 | 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