Compound Detail
CHEMBL4639388
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Basic Information
| ChEMBL ID | CHEMBL4639388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMDYXKRBVJJEEK-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.1
MW (Da)
2.94
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.78
Ki 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.78 | 5.765 | 1650.0 | 2 |
| CAL-27 CHEMBL1075408 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 5.35 | 5.35 | 4440.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | Ki | 4.5 | 4.5 | 31800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 120.0 | nM | 6.92 | Inhibition of recombinant human HDAC6 | 31787463 |
| Histone deacetylase 2 | Ki | = | 210.0 | nM | 6.68 | Inhibition of recombinant human HDAC2 | 31787463 |
| Histone deacetylase | IC50 | = | 1650.0 | nM | 5.78 | Inhibition of HDAC in human A2780 cells | 31787463 |
| Histone deacetylase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of HDAC in human Cal27 cells | 31787463 |
| CAL-27 | IC50 | = | 3630.0 | nM | 5.44 | Cytotoxicity against human CAL27 cells assessed as reduction in cell viability b... | 31787463 |
| Histone deacetylase 8 | Ki | = | 4440.0 | nM | 5.35 | Inhibition of recombinant human HDAC8 | 31787463 |
| A2780 | IC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human A2780 cells assessed as reduction in cell viability b... | 31787463 |
| Histone deacetylase 4 | Ki | = | 31800.0 | nM | 4.5 | Inhibition of recombinant human HDAC4 | 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