Compound Detail
CHEMBL3758735
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Basic Information
| ChEMBL ID | CHEMBL3758735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSBSKEZZBZJPHP-CPNJWEJPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.32
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with... | 26804233 |
| Histone deacetylase 2 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with... | 26804233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine