Compound Detail
CHEMBL5612071
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CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)c2cc3ccccc3s2)cc1
Basic Information
| ChEMBL ID | CHEMBL5612071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNHCVUGOAWWBQB-WUKNDPDISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
6.62
ALogP
4
HBA
3
HBD
77.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.97 | 6.97 | 106.8 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.93 | 5.93 | 1181.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.5 | 5.5 | 3151.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 106.8 | nM | 6.97 | Inhibition of human recombinant HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic s... | 39047608 |
| Histone deacetylase 1 | IC50 | = | 1181.0 | nM | 5.93 | Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic s... | 39047608 |
| Histone deacetylase 2 | IC50 | = | 3151.0 | nM | 5.5 | Inhibition of human recombinant HDAC2 using Boc-Lys (acetyl)-AMC as flurogenic s... | 39047608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39047608 | 10.1016/j.ejmech.2024.116663 | Histone deacetylase 1 | 1 |
| 39047608 | 10.1016/j.ejmech.2024.116663 | Histone deacetylase 2 | 1 |
| 39047608 | 10.1016/j.ejmech.2024.116663 | Histone deacetylase 3 | 1 |
| 39047608 | 10.1016/j.ejmech.2024.116663 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine