Compound Detail
CHEMBL137100
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Basic Information
| ChEMBL ID | CHEMBL137100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSUXHQUVCUHWJP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
4.00
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 4.0 | 4.0 | 99000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 99000.0 | nM | 4.0 | Inhibition of HDAC in human HeLa cell extract by fluorescence plate reader assay | 16921367 |
| Histone deacetylase | IC50 | = | 99000.0 | nM | 4.0 | Inhibition of HDAC in human HeLa nuclear extract | 37276138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643318 | 10.1016/j.bmcl.2003.09.048 | Histone deacetylase | 2 |
| 16921367 | 10.1038/nchembio815 | Lymphocyte | 1 |
| 16921367 | 10.1038/nchembio815 | Histone deacetylase | 1 |
| 16921367 | 10.1038/nchembio815 | GM15850 | 1 |
| 16921367 | 10.1038/nchembio815 | ADMET | 1 |
| 37276138 | 10.1021/acs.jmedchem.3c00226 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine