Compound Detail
CHEMBL4645307
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Basic Information
| ChEMBL ID | CHEMBL4645307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCYKSKSJYJIDFL-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
4.01
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.03
Ki 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.03 | 5.96 | 930.0 | 2 |
| CAL-27 CHEMBL1075408 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | Ki | 5.67 | 5.67 | 2150.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 930.0 | nM | 6.03 | Inhibition of HDAC in human A2780 cells | 31787463 |
| CAL-27 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human CAL27 cells assessed as reduction in cell viability b... | 31787463 |
| Histone deacetylase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of HDAC in human Cal27 cells | 31787463 |
| A2780 | IC50 | = | 1550.0 | nM | 5.81 | Cytotoxicity against human A2780 cells assessed as reduction in cell viability b... | 31787463 |
| Histone deacetylase 2 | Ki | = | 1570.0 | nM | 5.8 | Inhibition of recombinant human HDAC2 | 31787463 |
| Histone deacetylase 6 | Ki | = | 2150.0 | nM | 5.67 | Inhibition of recombinant human HDAC6 | 31787463 |
| Histone deacetylase 8 | Ki | = | 28100.0 | nM | 4.55 | Inhibition of recombinant human HDAC8 | 31787463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31787463 | 10.1016/j.bmc.2019.115108 | Histone deacetylase | 2 |
| 31787463 | 10.1016/j.bmc.2019.115108 | A2780 | 1 |
| 31787463 | 10.1016/j.bmc.2019.115108 | CAL-27 | 1 |
| 31787463 | 10.1016/j.bmc.2019.115108 | Histone deacetylase 2 | 1 |
| 31787463 | 10.1016/j.bmc.2019.115108 | Histone deacetylase 4 | 1 |
| 31787463 | 10.1016/j.bmc.2019.115108 | Histone deacetylase 6 | 1 |
| 31787463 | 10.1016/j.bmc.2019.115108 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine