Compound Detail
CHEMBL3764728
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Basic Information
| ChEMBL ID | CHEMBL3764728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBJMRJLHXVKOOB-XDHOZWIPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
2.03
ALogP
5
HBA
3
HBD
94.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.94 | 4.94 | 11520.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.7 | 4.7 | 19990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of recombinant human HDAC6 by fluorimetry | 26705137 |
| Histone deacetylase 8 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human HDAC8 by fluorimetry | 26705137 |
| HepG2 | IC50 | = | 11520.0 | nM | 4.94 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 26705137 |
| NON-PROTEIN TARGET | IC50 | = | 19990.0 | nM | 4.7 | Antiproliferative activity against human HT144 cells assessed as reduction in ce... | 26705137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26705137 | 10.1021/acs.jmedchem.5b01525 | HepG2 | 7 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | No relevant target | 5 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | NON-PROTEIN TARGET | 2 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | Histone deacetylase 1 | 1 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | Histone deacetylase 2 | 1 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | Histone deacetylase 6 | 1 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | Histone deacetylase 8 | 1 |
| 26705137 | 10.1021/acs.jmedchem.5b01525 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine