Compound Detail
CHEMBL3947997
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N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
Basic Information
| ChEMBL ID | CHEMBL3947997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPPGBOJVGZRMKT-VWLOTQADSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.41
ALogP
5
HBA
5
HBD
113.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.29 | 5.29 | 5190.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 5.14 | 5.14 | 7220.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human HDAC6 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase 1 | IC50 | = | 2760.0 | nM | 5.56 | Inhibition of human HDAC1 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase 8 | IC50 | = | 5190.0 | nM | 5.29 | Inhibition of human HDAC8 using FAM-labeled acetylated peptide as substrate incu... | 33035922 |
| Histone deacetylase | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate | - |
| Polyamine deacetylase HDAC10 | IC50 | = | 7220.0 | nM | 5.14 | Inhibition of human HDAC10 using FAM-labeled acetylated peptide as substrate inc... | 33035922 |
| NON-PROTEIN TARGET | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human PC3 cells | - |
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 |
Data from ChEMBL 36 via Core Engine