Compound Detail
CHEMBL5419832
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Basic Information
| ChEMBL ID | CHEMBL5419832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKABFVCWLNMLRQ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.10
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.7 | 6.7 | 201.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.11 | 4.11 | 77100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 201.0 | nM | 6.7 | Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| Histone deacetylase 3 | IC50 | = | 248.0 | nM | 6.61 | Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| K562 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... | 36549114 |
| HCT-116 | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... | 36549114 |
| A549 | IC50 | = | 1350.0 | nM | 5.87 | Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... | 36549114 |
| Histone deacetylase 8 | IC50 | = | 77100.0 | nM | 4.11 | Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... | 36549114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 1 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 3 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 4 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 6 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | Histone deacetylase 8 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | HCT-116 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | A549 | 1 |
| 36549114 | 10.1016/j.ejmech.2022.115022 | K562 | 1 |
Data from ChEMBL 36 via Core Engine