Compound Detail
CHEMBL4747553
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(F)(F)F)ccc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4747553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSFRSCKOBBRJQG-RPWUZVMVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
6.31
ALogP
5
HBA
2
HBD
87.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738059 | 10.1021/acsmedchemlett.0c00596 | Histone deacetylase 1 | 1 |
| 33738059 | 10.1021/acsmedchemlett.0c00596 | Histone deacetylase 2 | 1 |
| 33738059 | 10.1021/acsmedchemlett.0c00596 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine