Compound Detail
CHEMBL4746782
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N
Basic Information
| ChEMBL ID | CHEMBL4746782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWTPSSSOMLHHKD-IZLXSDGUSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
5.83
ALogP
6
HBA
2
HBD
114.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.7
EC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 7.26 | 7.185 | 55.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.02 | 5.02 | 9466.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.9 | 4.9 | 12620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of HDAC1 (unknown origin) | 32738976 |
| Histone deacetylase 3 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of HDAC3 (unknown origin) | 32738976 |
| Histone deacetylase 2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of HDAC2 (unknown origin) | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 55.0 | nM | 7.26 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 77.0 | nM | 7.11 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Histone deacetylase 6 | IC50 | = | 9466.0 | nM | 5.02 | Inhibition of HDAC6 (unknown origin) | 32738976 |
| Histone deacetylase 8 | IC50 | = | 12620.0 | nM | 4.9 | Inhibition of HDAC8 (unknown origin) | 32738976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738976 | 10.1016/j.bmcl.2020.127367 | Class 1 histone deacetylase | 2 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 8 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 6 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 2 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 3 | 1 |
| 32738976 | 10.1016/j.bmcl.2020.127367 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine