Compound Detail
CHEMBL2032251
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Basic Information
| ChEMBL ID | CHEMBL2032251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMGPSDPNANTYKH-AATRIKPKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
197.6
MW (Da)
1.86
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human HDAC8 | 33035922 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Schistosoma mansoni HDAC8 | 33035922 |
| Histone deacetylase 6 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human HDAC6 | 33035922 |
| Histone deacetylase 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human HDAC1 | 33035922 |
| Botulinum neurotoxin type A | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as... | 22542019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22542019 | 10.1016/j.bmcl.2012.04.019 | Botulinum neurotoxin type A | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Unchecked | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 1 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 6 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine