Compound Detail
CHEMBL5087971
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Basic Information
| ChEMBL ID | CHEMBL5087971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTQSXOWFTQFYTI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
3.40
ALogP
3
HBA
4
HBD
86.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.86 | 7.86 | 13.8 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.42 | 7.42 | 37.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.34 | 7.34 | 46.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.66 | nM | 9.18 | Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incuba... | 34942071 |
| Histone deacetylase 1 | IC50 | = | 13.76 | nM | 7.86 | Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incuba... | 34942071 |
| MV4-11 | IC50 | = | 37.66 | nM | 7.42 | Antiproliferative activity against human MV4-11 AML cells assessed as cell viabi... | 34942071 |
| Histone deacetylase 2 | IC50 | = | 46.06 | nM | 7.34 | Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incuba... | 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