Compound Detail
CHEMBL4754717
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CCOc1ncc(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(C)CC4)[nH]2)cn1
Basic Information
| ChEMBL ID | CHEMBL4754717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKBZWOAYQVHEBM-YADHBBJMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
4.08
ALogP
7
HBA
2
HBD
113.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.2 | 7.115 | 63.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.0 | 6.92 | 100.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.23 | 6.18 | 583.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 3 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of HDAC3 (unknown origin) using compound purified by traditional prep... | 33738059 |
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 1 | IC50 | = | 143.0 | nM | 6.84 | Inhibition of HDAC1 (unknown origin) using compound purified by traditional prep... | 33738059 |
| Histone deacetylase 2 | IC50 | = | 583.0 | nM | 6.23 | Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale ... | 33738059 |
| Histone deacetylase 2 | IC50 | = | 749.0 | nM | 6.13 | 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