Compound Detail
CHEMBL3781645
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3781645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKQZWUNVYCCIES-XLIKFSOKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
755.0
MW (Da)
-0.08
ALogP
10
HBA
9
HBD
255.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.78 | 6.78 | 165.1 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 6.57 | 6.57 | 269.5 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 165.1 | nM | 6.78 | Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)... | 26874402 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 269.5 | nM | 6.57 | Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsil... | 26874402 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 332.0 | nM | 6.48 | Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilo... | 26874402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26874402 | 10.1016/j.bmcl.2016.01.086 | NAD-dependent protein deacetylase sirtuin-1 | 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-3, mitochondrial | 1 |
| 32067892 | 10.1016/j.bmc.2020.115356 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine