Compound Detail
CHEMBL1958433
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Basic Information
| ChEMBL ID | CHEMBL1958433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGAUTSMGIROLQJ-MDZDMXLPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
1.72
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.7 | 6.7 | 198.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of HDAC expressed in human HeLa cells after 1 hr by fluorescence anal... | 22326398 |
| Trypanosoma brucei | IC50 | = | 198.0 | nM | 6.7 | Antitrypanosomal activity against bloodstream Trypanosoma brucei 427 after 48 hr... | 22326398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Trypanosoma brucei | 2 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 1 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 6 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 2 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 3 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 9 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 8 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 4 | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase 7 | 1 |
Data from ChEMBL 36 via Core Engine