Compound Detail
CHEMBL3828496
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Basic Information
| ChEMBL ID | CHEMBL3828496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNQXGDUSAYAYNB-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.58
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.22 | 5.22 | 5950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1430.0 | nM | 5.84 | Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human... | 27377864 |
| Histone deacetylase 2 | IC50 | = | 1450.0 | nM | 5.84 | Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpres... | 27377864 |
| Histone deacetylase 3 | IC50 | = | 5950.0 | nM | 5.22 | 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 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 2 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Histone deacetylase 3 | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | Plasma | 1 |
| 27377864 | 10.1016/j.bmc.2016.06.040 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine