Compound Detail
CHEMBL4853593
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
Basic Information
| ChEMBL ID | CHEMBL4853593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCIXIONCIFLLFZ-IZLXSDGUSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
4.61
ALogP
7
HBA
2
HBD
109.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 63.11 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 62.0 | nM | Rattus norvegicus |
| F | 0.15 | % | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.61 | nM | 9.21 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 3 | IC50 | = | 7.1 | nM | 8.15 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of HDAC2 (unknown origin) | 34091041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091041 | 10.1016/j.bmcl.2021.128168 | ADMET | 7 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Human immunodeficiency virus | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 1 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 2 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 3 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 6 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine