Compound Detail
CHEMBL4754763
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
Basic Information
| ChEMBL ID | CHEMBL4754763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQGKDRSESGQPHS-FQEVSTJZSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.74
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.86
EC50 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.86 | 7.86 | 13.8 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.59 | 7.59 | 25.9 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 5.81 | 5.745 | 1564.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.71 | 4.71 | 19650.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.43 | 4.43 | 36930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 13.8 | nM | 7.86 | Inhibition of HDAC3 (unknown origin) | 32738976 |
| Histone deacetylase 1 | IC50 | = | 25.9 | nM | 7.59 | Inhibition of HDAC1 (unknown origin) | 32738976 |
| Histone deacetylase 2 | IC50 | = | 117.0 | nM | 6.93 | Inhibition of HDAC2 (unknown origin) | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 1564.0 | nM | 5.81 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 2071.0 | nM | 5.68 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Histone deacetylase 8 | IC50 | = | 19650.0 | nM | 4.71 | Inhibition of HDAC8 (unknown origin) | 32738976 |
| Histone deacetylase 6 | IC50 | = | 36930.0 | nM | 4.43 | Inhibition of HDAC6 (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