Compound Detail
CHEMBL4788911
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
Basic Information
| ChEMBL ID | CHEMBL4788911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTUYYMOKNXBOLX-PKTZIBPZSA-N |
6
Targets
7
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
4.91
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.54
EC50 2 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.71 | 7.71 | 19.7 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 6.63 | 6.51 | 233.0 | 2 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.78 | 4.78 | 16750.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.58 | 4.58 | 26610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 244.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| Vd | 40.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of HDAC3 (unknown origin) | 32738976 |
| Histone deacetylase 1 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of HDAC1 (unknown origin) | 32738976 |
| Histone deacetylase 2 | IC50 | = | 19.7 | nM | 7.71 | Inhibition of HDAC2 (unknown origin) | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 233.0 | nM | 6.63 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Class 1 histone deacetylase | EC50 | = | 409.0 | nM | 6.39 | Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... | 32738976 |
| Histone deacetylase 8 | IC50 | = | 16750.0 | nM | 4.78 | Inhibition of HDAC8 (unknown origin) | 32738976 |
| Histone deacetylase 6 | IC50 | = | 26610.0 | nM | 4.58 | Inhibition of HDAC6 (unknown origin) | 32738976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738976 | 10.1016/j.bmcl.2020.127367 | ADMET | 5 |
| 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