Compound Detail
CHEMBL145110
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C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL145110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICSUPTZKVJGDQG-XDQVBPFNSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
-1.06
ALogP
6
HBA
5
HBD
156.9
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.72
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | EC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of Histone deacetylase 4 in mammalian cells. | 14584932 |
| Histone deacetylase 1 | EC50 | = | 1900.0 | nM | 5.72 | Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cell... | 14584932 |
| Histone deacetylase 6 | EC50 | = | 19000.0 | nM | 4.72 | Tested for inhibition of Histone deacetylase 6 induced acetylated tubulin in mam... | 14584932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584932 | 10.1021/jm034167p | Histone deacetylase 1 | 1 |
| 14584932 | 10.1021/jm034167p | Histone deacetylase 4 | 1 |
| 14584932 | 10.1021/jm034167p | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine