Compound Detail
CHEMBL3919705
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N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
Basic Information
| ChEMBL ID | CHEMBL3919705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKZGGPJMUICDRC-SANMLTNESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
4.89
ALogP
5
HBA
6
HBD
129.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.36 | 5.36 | 4330.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.15 | 5.15 | 7090.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human HDAC6 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase 3 | IC50 | = | 4330.0 | nM | 5.36 | Inhibition of human HDAC3 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase 1 | IC50 | = | 7090.0 | nM | 5.15 | Inhibition of human HDAC1 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase 8 | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of human HDAC8 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 1 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 2 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 8 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 6 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Polyamine deacetylase HDAC10 | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Unchecked | 1 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine