Compound Detail
CHEMBL4862152
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL4862152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEXBWEBSXKCCSI-WDYNHAJCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
6.81
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.08 | nM | 10.1 | Inhibition of human recombinant FLAG-tagged HDAC3 expressed in HEK293F cells inc... | 34413939 |
| Histone deacetylase 1 | IC50 | = | 0.17 | nM | 9.77 | Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells inc... | 34413939 |
| Histone deacetylase 2 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubat... | 34413939 |
| Histone deacetylase 6 | IC50 | = | 113.0 | nM | 6.95 | Inhibition of human HDAC6 incubated for 30 mins by Fluor De Lys assay | 34413939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 1 | 1 |
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 2 | 1 |
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 3 | 1 |
| 34413939 | 10.1021/acsmedchemlett.1c00336 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine