Compound Detail
CHEMBL453755
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Basic Information
| ChEMBL ID | CHEMBL453755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRWALYHECPWEAM-ZHACJKMWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
1.88
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.7 | 7.6 | 20.0 | 2 |
| HeLa CHEMBL399 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HDAC expressed in human HeLa cells after 1 hr by fluorescence anal... | 22326398 |
| Histone deacetylase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of HDAC from human HeLa cells | 18672316 |
| HeLa | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human HeLa cells after 4 hrs by WST-1 assay | 18672316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18672316 | 10.1016/j.ejmech.2008.06.020 | Histone deacetylase | 1 |
| 18672316 | 10.1016/j.ejmech.2008.06.020 | HeLa | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Histone deacetylase | 1 |
| 22326398 | 10.1016/j.bmcl.2012.01.072 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine