Compound Detail
CHEMBL4574491
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CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4574491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVTSMIATCCYVAL-QIKHEFHYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
-0.11
ALogP
13
HBA
10
HBD
323.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... | 31117516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacetylase sirtuin-2 | 5 |
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacetylase sirtuin-1 | 3 |
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 3 |
| 31117516 | 10.1021/acs.jmedchem.9b00315 | NAD-dependent protein deacylase sirtuin-6 | 1 |
Data from ChEMBL 36 via Core Engine