Compound Detail
CHEMBL4216715
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CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(N(C)C)cc5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
Basic Information
| ChEMBL ID | CHEMBL4216715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKJYWMBFWYWBFG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
660.8
MW (Da)
6.19
ALogP
10
HBA
1
HBD
106.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 5.0 | 5.0 | 10020.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.99 | 4.99 | 10220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 2920.0 | nM | 5.54 | Inhibition of human recombinant SIRT2 using AMC-p53 (317 to 320 residues) as sub... | - |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 10020.0 | nM | 5.0 | Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as sub... | - |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 10220.0 | nM | 4.99 | Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as sub... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00378H | NAD-dependent protein deacetylase sirtuin-2 | 3 |
| - | 10.1039/C6MD00378H | Unchecked | 2 |
| - | 10.1039/C6MD00378H | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| - | 10.1039/C6MD00378H | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine