Compound Detail
CHEMBL3779989
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3779989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVDVRWSREIPDDL-MPWRRKJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1860.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human SIRT2 | 26874402 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of SIRT1 (unknown origin) | 26874402 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 480.0 | nM | 6.32 | Inhibition of SIRT3 (unknown origin) | 26874402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26874402 | 10.1016/j.bmcl.2016.01.086 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 26874402 | 10.1016/j.bmcl.2016.01.086 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 26874402 | 10.1016/j.bmcl.2016.01.086 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine