Compound Detail
CHEMBL4516553
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O=C(CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NCCCC[C@@H]1NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4516553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRJRTKIYJQWPKA-MHZLTWQESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
2.68
ALogP
6
HBA
5
HBD
137.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Ki 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | Ki | = | 470.0 | nM | 6.33 | Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli us... | 31144814 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli us... | 31144814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-2 | 6 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | MCF7 | 1 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | N2a | 1 |
Data from ChEMBL 36 via Core Engine