Compound Detail
CHEMBL51060
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Basic Information
| ChEMBL ID | CHEMBL51060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYJNJTYRTHFTKU-CMDGGOBGSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
1.84
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
Ki 3 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | Ki | 5.84 | 5.84 | 1445.4 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 5.62 | 5.62 | 2400.0 | 2 |
| Histone deacetylase 1 CHEMBL4001 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | Ki | = | 1445.44 | nM | 5.84 | Binding affinity against Histone deacetylase 2 (HD2) in maize, expressed as bind... | 11960489 |
| Histone deacetylase HD2 | Ki | = | 1445.44 | nM | 5.84 | Experimental anti-HDAC (anti-histone deacetylase) activity of the compound | 11405644 |
| Histone deacetylase HD2 | IC50 | = | 2400.0 | nM | 5.62 | In vitro for anti-HD2 (Histone deacetylase 2) activity in maize | 11960489 |
| Histone deacetylase | IC50 | = | 2400.0 | nM | 5.62 | Inhibitory concentration against histone deacetylase | 14613312 |
| Histone deacetylase HD2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibitory concentration against histone deacetylase activity | 11405644 |
| Histone deacetylase 1 | Ki | = | 2511.89 | nM | 5.6 | Binding affinity towards HDAC1 (Histone deacetylase 1) in mouse A20 cells, expre... | 11960489 |
| Histone deacetylase 1 | IC50 | = | 4200.0 | nM | 5.38 | In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells | 11960489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405644 | 10.1021/jm015515v | Histone deacetylase HD2 | 3 |
| 11960489 | 10.1021/jm011088+ | Histone deacetylase HD2 | 2 |
| 11960489 | 10.1021/jm011088+ | Histone deacetylase 1 | 2 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine