Compound Detail
CHEMBL3621298
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Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3621298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBIREACTYDYGTB-PGMHBOJBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
5.01
ALogP
4
HBA
5
HBD
129.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.43 | 6.43 | 373.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.41 | 6.41 | 394.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.34 | 5.34 | 4610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 373.0 | nM | 6.43 | Inhibition of HDAC1 (unknown origin) | - |
| Histone deacetylase 3 | IC50 | = | 394.0 | nM | 6.41 | Inhibition of HDAC3 (unknown origin) | - |
| Histone deacetylase 2 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of HDAC2 (unknown origin) | - |
| Histone deacetylase 6 | IC50 | = | 4610.0 | nM | 5.34 | Inhibition of HDAC6 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00211C | Histone deacetylase 3 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 2 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 1 | 1 |
| - | 10.1039/C4MD00211C | Platelet-derived growth factor receptor beta | 1 |
| - | 10.1039/C4MD00211C | Platelet-derived growth factor receptor alpha | 1 |
| - | 10.1039/C4MD00211C | Vascular endothelial growth factor receptor 2 | 1 |
| - | 10.1039/C4MD00211C | Vascular endothelial growth factor receptor 1 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 4 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 5 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 6 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 7 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 8 | 1 |
| - | 10.1039/C4MD00211C | Histone deacetylase 9 | 1 |
Data from ChEMBL 36 via Core Engine