Compound Detail
CHEMBL4761969
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C[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4761969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNNIIAKXPYANDN-JXFKEZNVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
1.03
ALogP
6
HBA
6
HBD
165.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of HDAC6 (unknown origin) | 32815366 |
| Histone deacetylase 1 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of HDAC1 (unknown origin) | 32815366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32815366 | 10.1021/acs.jmedchem.0c00567 | Histone deacetylase 1 | 1 |
| 32815366 | 10.1021/acs.jmedchem.0c00567 | Histone deacetylase 6 | 1 |
| 32815366 | 10.1021/acs.jmedchem.0c00567 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine