Compound Detail
CHEMBL3781485
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CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3781485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWKCFFYUTGURHW-IIZANFQQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
843.1
MW (Da)
-0.73
ALogP
11
HBA
10
HBD
284.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 8.0 | 8.0 | 10.1 | 2 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 7.12 | 7.12 | 75.2 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 7.08 | 7.08 | 82.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 10.1 | nM | 8.0 | Inhibition of recombinant His6 tagged human SIRT2 using 0.39 mM H2N-HK-[N(epsilo... | 26874402 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 10.1 | nM | 8.0 | Inhibition of SIRT2 (unknown origin) | 34303869 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 75.2 | nM | 7.12 | Inhibition of recombinant GST-tagged human SIRT1 using 0.3 mM H2N-HK-[N(epsilon)... | 26874402 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 82.9 | nM | 7.08 | Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsil... | 26874402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26874402 | 10.1016/j.bmcl.2016.01.086 | Unchecked | 2 |
| 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 |
| 34303869 | 10.1016/j.ejmech.2021.113709 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
Data from ChEMBL 36 via Core Engine