Compound Detail
CHEMBL5081353
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Basic Information
| ChEMBL ID | CHEMBL5081353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEQWSYQESDBZGK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.14
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.48 | 7.48 | 33.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.27 | 7.27 | 53.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 1.44 | nM | 8.84 | Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incuba... | 34942071 |
| Histone deacetylase 1 | IC50 | = | 11.28 | nM | 7.95 | Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incuba... | 34942071 |
| Histone deacetylase 2 | IC50 | = | 33.39 | nM | 7.48 | Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incuba... | 34942071 |
| MV4-11 | IC50 | = | 53.15 | nM | 7.27 | Antiproliferative activity against human MV4-11 AML cells assessed as cell viabi... | 34942071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34942071 | 10.1021/acs.jmedchem.1c01472 | Histone deacetylase 6 | 1 |
| 34942071 | 10.1021/acs.jmedchem.1c01472 | Histone deacetylase 1 | 1 |
| 34942071 | 10.1021/acs.jmedchem.1c01472 | Histone deacetylase 3 | 1 |
| 34942071 | 10.1021/acs.jmedchem.1c01472 | Histone deacetylase 2 | 1 |
| 34942071 | 10.1021/acs.jmedchem.1c01472 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine