Compound Detail
CHEMBL5090786
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Basic Information
| ChEMBL ID | CHEMBL5090786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYBVTGFAJIQMPF-RUDMXATFSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.67
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.45
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.45 | 8.445 | 3.5 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.72 | 7.72 | 19.1 | 2 |
| No relevant target CHEMBL2362975 | EC50 | 4.6 | 4.6 | 25200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 3.548 | nM | 8.45 | Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| Histone deacetylase 3 | IC50 | = | 3.6 | nM | 8.44 | Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| Histone deacetylase 6 | IC50 | = | 19.1 | nM | 7.72 | Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| Histone deacetylase 6 | IC50 | = | 19.05 | nM | 7.72 | Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| No relevant target | EC50 | = | 25200.0 | nM | 4.6 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 33769811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33769811 | 10.1021/acs.jmedchem.0c01940 | Histone deacetylase 3 | 2 |
| 33769811 | 10.1021/acs.jmedchem.0c01940 | Histone deacetylase 6 | 2 |
| 33769811 | 10.1021/acs.jmedchem.0c01940 | No relevant target | 2 |
| 33769811 | 10.1021/acs.jmedchem.0c01940 | Unchecked | 1 |
| 33769811 | 10.1021/acs.jmedchem.0c01940 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine