Compound Detail
CHEMBL216118
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Basic Information
| ChEMBL ID | CHEMBL216118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEAPOFNXOHZEMR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.35
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD1B CHEMBL3541 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.67 | 6.67 | 215.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD1B | IC50 | = | 170.0 | nM | 6.77 | Inhibition of maize HD1B | 17004718 |
| Histone deacetylase HD2 | IC50 | = | 205.0 | nM | 6.69 | Inhibition of maize HD2 | 17004718 |
| Unchecked | IC50 | = | 215.0 | nM | 6.67 | Inhibition of maize HD1A | 17004718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD2 | 1 |
| 17004718 | 10.1021/jm0605536 | Unchecked | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD1B | 1 |
Data from ChEMBL 36 via Core Engine