Compound Detail
CHEMBL4741084
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CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
Basic Information
| ChEMBL ID | CHEMBL4741084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQSIZHDZZSZOAZ-QFIPXVFZSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
4.66
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
EC50 2 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.57 | 7.57 | 26.9 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 5.76 | 5.71 | 1731.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.16 | 5.16 | 6929.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of HDAC3 (unknown origin) | 32738976 |
| Histone deacetylase 1 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of HDAC1 (unknown origin) | 32738976 |
| Histone deacetylase 2 | IC50 | = | 26.9 | nM | 7.57 | Inhibition of HDAC2 (unknown origin) | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 1731.0 | nM | 5.76 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 2207.0 | nM | 5.66 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Histone deacetylase 8 | IC50 | = | 6929.0 | nM | 5.16 | 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