Compound Detail
CHEMBL3759794
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Basic Information
| ChEMBL ID | CHEMBL3759794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOSXJHXYTVYMTE-FYJGNVAPSA-N |
5
Targets
5
Activities
2
Assay Types
19
PK Parameters
10
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.65
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.97 | 7.97 | 10.8 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1917.36 | ng.hr.mL-1 | Mus musculus |
| AUC | 1921.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 42.46 | ng.hr.mL-1 | Mus musculus |
| Cmax | 75.73 | nM | Mus musculus |
| Cmax | 79.06 | nM | Mus musculus |
| Cmax | 45.18 | nM | Mus musculus |
| Cmax | 13.54 | nM | Mus musculus |
| Cmax | - | nM | Mus musculus |
| Cmax | 9.73 | nM | Mus musculus |
| Cmax | 1673.3 | nM | Mus musculus |
| Cmax | 1900.2 | nM | Mus musculus |
| Cmax | 1221.81 | nM | Mus musculus |
| Cmax | 14.92 | nM | Mus musculus |
| Cmax | 6.45 | nM | Mus musculus |
| Cmax | 3.72 | nM | Mus musculus |
| MRT | 1.6 | hr | Mus musculus |
| T1/2 | 1.28 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 3 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 2 | IC50 | = | 10.8 | nM | 7.97 | Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with... | 26804233 |
| Unchecked | EC50 | = | 140.0 | nM | 6.85 | Inhibition of HDAC in mouse forebrain primary neurons assessed as acetylation of... | 26804233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Brain | 8 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Plasma | 8 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Mus musculus | 4 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 1 | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 2 | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 3 | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Unchecked | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | ADMET | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 6 | 1 |
| 26804233 | 10.1016/j.bmcl.2016.01.022 | Histone deacetylase 5 | 1 |
Data from ChEMBL 36 via Core Engine