Compound Detail
CHEMBL178727
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Basic Information
| ChEMBL ID | CHEMBL178727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICMLRCZXRBTKLJ-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
2.23
ALogP
3
HBA
3
HBD
58.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.41 | 6.21 | 390.0 | 4 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.41 | 5.41 | 3890.0 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 390.0 | nM | 6.41 | Inhibitory concentration against human histone deacetylase | 15715470 |
| Histone deacetylase | IC50 | = | 390.0 | nM | 6.41 | Inhibitory concentration against histone deacetylase of HeLa cells | 15603949 |
| Histone deacetylase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of HDAC from human HeLa cells | 18247554 |
| Histone deacetylase | IC50 | = | 2440.0 | nM | 5.61 | Inhibition of HDAC from human HeLa cells | 18247554 |
| Histone deacetylase 8 | IC50 | = | 3890.0 | nM | 5.41 | Inhibition of human HDAC8 | 18247554 |
| Histone deacetylase 8 | IC50 | = | 50118.72 | nM | 4.3 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Schistosoma mansoni HDAC8 | 33035922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715470 | 10.1021/jm049207j | Histone deacetylase | 2 |
| 15603949 | 10.1016/j.bmcl.2004.10.074 | Histone deacetylase | 2 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 2 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | Histone deacetylase | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 8 | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 8 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine