Compound Detail
CHEMBL5409409
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Basic Information
| ChEMBL ID | CHEMBL5409409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIUOOORWOOGXTR-CCEZHUSRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.65
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.58 | 6.58 | 264.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.5 | 5.5 | 3140.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.08 | 5.08 | 8280.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.03 | 5.03 | 9430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| Histone deacetylase 3 | IC50 | = | 264.0 | nM | 6.58 | Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... | 36549114 |
| K562 | IC50 | = | 3140.0 | nM | 5.5 | Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... | 36549114 |
| HCT-116 | IC50 | = | 8280.0 | nM | 5.08 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... | 36549114 |
| A549 | IC50 | = | 9430.0 | nM | 5.03 | Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... | 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