Compound Detail
CHEMBL261831
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Basic Information
| ChEMBL ID | CHEMBL261831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOKJODNAAKQIBZ-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.59
ALogP
5
HBA
3
HBD
95.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.0533 | 6.0 | 3 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Histone deacetylase HD1B CHEMBL3541 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 7.41 | 7.41 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against Histone deacetylase 1A in maize | 16165353 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibition of maize HD1A | 17004718 |
| Histone deacetylase HD2 | IC50 | = | 12.0 | nM | 7.92 | Inhibitory concentration against Histone deacetylase 2 in maize | 16165353 |
| Histone deacetylase HD2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of maize HD2 | 17004718 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibitory concentration against Histone deacetylase 1B in maize | 16165353 |
| Histone deacetylase HD1B | IC50 | = | 19.0 | nM | 7.72 | Inhibition of maize HD1B | 17004718 |
| Histone deacetylase 1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of mouse HDAC1 | 17004718 |
| Histone deacetylase 1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of mouse liver HDAC1 | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16165353 | 10.1016/j.bmcl.2005.07.081 | Unchecked | 3 |
| 17004718 | 10.1021/jm0605536 | Unchecked | 2 |
| 16165353 | 10.1016/j.bmcl.2005.07.081 | Histone deacetylase HD2 | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD2 | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD1B | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase 1 | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine