Compound Detail
CHEMBL95749
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Basic Information
| ChEMBL ID | CHEMBL95749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLTDXXRPDVFXJE-XCVCLJGOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
0.65
ALogP
6
HBA
4
HBD
155.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.1 | 6.1 | 800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 800.0 | nM | 6.1 | In vitro inhibition of partially purified recombinant human Histone deacetylase ... | 11597413 |
| Histone deacetylase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597413 | 10.1016/s0960-894x(01)00552-2 | Histone deacetylase 1 | 2 |
| 11597413 | 10.1016/s0960-894x(01)00552-2 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine