Compound Detail
CHEMBL4553811
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4553811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRLYQYUGMVXQLS-ZPPTVDNDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
878.1
MW (Da)
2.82
ALogP
11
HBA
9
HBD
294.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.92 | 6.7067 | 120.0 | 3 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.37 | 6.11 | 430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC... | 31117516 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 1400.0 | nM | 5.85 | 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 | 3 |
| 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