Compound Detail
CHEMBL4064460
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4064460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFNLOFCIWKDQQZ-JWILAOJCSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1650.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Kd 1 meas. best 9.92
Ki 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | Ki | 7.87 | 7.87 | 13.6 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 7.72 | 7.72 | 19.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | Kd | = | 0.12 | nM | 9.92 | Binding affinity to human N-terminal biotinylated SIRT5 by surface plasmon reson... | 29494161 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | Ki | = | 13.6 | nM | 7.87 | Competitive inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expre... | 29494161 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 19.1 | nM | 7.72 | Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Esch... | 29494161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29494161 | 10.1021/acs.jmedchem.7b01648 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 6 |
| 29494161 | 10.1021/acs.jmedchem.7b01648 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 29494161 | 10.1021/acs.jmedchem.7b01648 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine