Compound Detail
CHEMBL5092272
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COc1ccc2[nH]cc(CCNC(=O)CN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5092272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYQKFKPGLYDZMJ-UQNWOCKMSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
3.81
ALogP
7
HBA
5
HBD
153.2
PSA (Ų)
0.09
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.27
EC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.27 | 7.27 | 53.2 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.97 | 6.97 | 107.2 | 2 |
| No relevant target CHEMBL2362975 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 53.2 | nM | 7.27 | Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| Histone deacetylase 6 | IC50 | = | 53.7 | nM | 7.27 | Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| Histone deacetylase 3 | IC50 | = | 108.0 | nM | 6.97 | Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| Histone deacetylase 3 | IC50 | = | 107.15 | nM | 6.97 | Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 33769811 |
| No relevant target | EC50 | = | 8300.0 | nM | 5.08 | 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 |
Data from ChEMBL 36 via Core Engine