Compound Detail
CHEMBL4449389
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4449389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRNHVLOGXGLILC-OYXNKBPVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1055.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.52 | 6.24 | 300.0 | 2 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase acti... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... | 31117516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacetylase sirtuin-2 | 6 |
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 2 |
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacylase sirtuin-6 | 1 |
Data from ChEMBL 36 via Core Engine