Compound Detail
CHEMBL3827611
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Basic Information
| ChEMBL ID | CHEMBL3827611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBKJRDAJADZOCH-XGBSXSJOSA-N |
3
Targets
5
Activities
2
Assay Types
13
PK Parameters
16
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
3.97
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.78
Ki 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 6.75 | 6.75 | 176.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 6.29 | 6.29 | 519.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.64 | 5.64 | 2280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3689.94 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 612.72 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 56.0 | /hr | Mus musculus |
| AUC | 25.0 | /hr | Mus musculus |
| AUC | 3.0 | /hr | Mus musculus |
| Cmax | 3970.0 | nM | Rattus norvegicus |
| Cmax | 890.0 | nM | Rattus norvegicus |
| F | 33.4 | % | Rattus norvegicus |
| T1/2 | 0.05 | hr | Homo sapiens |
| T1/2 | 0.6167 | hr | Homo sapiens |
| T1/2 | 2.2 | hr | Homo sapiens |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 2.43 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 168.0 | nM | 6.78 | Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpres... | 27377864 |
| Histone deacetylase 1 | Ki | = | 176.0 | nM | 6.75 | Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human... | 27377864 |
| Histone deacetylase 1 | IC50 | = | 192.0 | nM | 6.72 | Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human... | 27377864 |
| Histone deacetylase 2 | Ki | = | 519.0 | nM | 6.29 | Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpres... | 27377864 |
| Histone deacetylase 3 | IC50 | = | 2280.0 | nM | 5.64 | Inhibition full length human recombinant HDAC3 expressed in baculovirus using ca... | 27377864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 1 | 5 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 2 | 5 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Mus musculus | 5 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 3 | 4 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Plasma | 4 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | ADMET | 3 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Brain | 3 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 1/2 | 2 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Unchecked | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 4 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 5 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 6 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 7 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 8 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 9 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine