Compound Detail
CHEMBL5423446
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CCOC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5423446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXKLZHJWCRWNCM-MKZKMFSTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
3.12
ALogP
6
HBA
4
HBD
149.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | Ki | = | 400.0 | nM | 6.4 | Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant | 37651268 |
| Histone deacetylase 3 | Ki | = | 600.0 | nM | 6.22 | Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant | 37651268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 1 | 1 |
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine