Compound Detail
CHEMBL4754237
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)nc2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4754237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBUCEVSQWHDZGD-VPUSJEBWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
5.35
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.85 | 8.64 | 1.4 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.59 | 8.39 | 2.6 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.85 | 7.685 | 14.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 3 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of HDAC3 (unknown origin) using compound purified by traditional prep... | 33738059 |
| Histone deacetylase 1 | IC50 | = | 6.5 | nM | 8.19 | Inhibition of HDAC1 (unknown origin) using compound purified by traditional prep... | 33738059 |
| Histone deacetylase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of HDAC2 (unknown origin) using compound purified by traditional prep... | 33738059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738059 | 10.1021/acsmedchemlett.0c00596 | Histone deacetylase 1 | 2 |
| 33738059 | 10.1021/acsmedchemlett.0c00596 | Histone deacetylase 2 | 2 |
| 33738059 | 10.1021/acsmedchemlett.0c00596 | Histone deacetylase 3 | 2 |
Data from ChEMBL 36 via Core Engine