Detailed information for compound 1731375
Basic information
Technical information
- Name: Unnamed compound
- MW: 333.409 | Formula: C15H19N5O2S
-
H donors: 2
H acceptors: 4
LogP: 1.03
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)NCC1CCN(CC1)c1ncnc2c1sc(c2)C(=O)N
- InChi: 1S/C15H19N5O2S/c1-9(21)17-7-10-2-4-20(5-3-10)15-13-11(18-8-19-15)6-12(23-13)14(16)22/h6,8,10H,2-5,7H2,1H3,(H2,16,22)(H,17,21)
- InChiKey: FQNWLUWHDYGQEJ-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | sirtuin 1 | Starlite/ChEMBL | References |
| Homo sapiens | sirtuin 2 | Starlite/ChEMBL | References |
| Homo sapiens | sirtuin 3 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | transcriptional regulatory protein sir2a | sirtuin 2 | 234 aa | 207 aa | 26.1 % |
| Trypanosoma brucei | SIR2-like protein 4, putative | sirtuin 3 | 257 aa | 247 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | dihydropteridine reductase | 0.0212 | 0.0072 | 0.2137 |
| Trichomonas vaginalis | hypothetical protein | 0.3125 | 1 | 1 |
| Echinococcus granulosus | NAD dependent deacetylase sirtuin 3 | 0.0289 | 0.0335 | 1 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.3125 | 1 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.3125 | 1 | 1 |
| Trichomonas vaginalis | chromatin regulatory protein sir2, putative | 0.0289 | 0.0335 | 0.0335 |
| Onchocerca volvulus | 0.0212 | 0.0072 | 0.5 | |
| Entamoeba histolytica | Sir2 family transcriptional regulator, putative | 0.0289 | 0.0335 | 1 |
| Echinococcus multilocularis | 3 oxoacyl acyl carrier protein reductase | 0.0212 | 0.0072 | 0.2137 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.3125 | 1 | 1 |
| Trypanosoma cruzi | Silent information regulator 2 related protein 1 | 0.0289 | 0.0335 | 1 |
| Schistosoma mansoni | chromatin regulatory protein sir2 | 0.0289 | 0.0335 | 1 |
| Brugia malayi | transcriptional regulator, Sir2 family protein | 0.0289 | 0.0335 | 1 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0212 | 0.0072 | 0.2137 |
| Echinococcus multilocularis | NAD dependent deacetylase sirtuin 3 | 0.0289 | 0.0335 | 1 |
| Trichomonas vaginalis | chromatin regulatory protein sir2, putative | 0.0289 | 0.0335 | 0.0335 |
| Loa Loa (eye worm) | hypothetical protein | 0.0212 | 0.0072 | 0.2137 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.3125 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0212 | 0.0072 | 0.2137 |
| Leishmania major | silent information regulator 2, putative | 0.0289 | 0.0335 | 1 |
| Echinococcus multilocularis | chromatin regulatory protein sir2 | 0.0289 | 0.0335 | 1 |
| Loa Loa (eye worm) | transcriptional regulator | 0.0289 | 0.0335 | 1 |
| Loa Loa (eye worm) | retinol dehydrogenase 12 | 0.0212 | 0.0072 | 0.2137 |
| Echinococcus granulosus | 3 oxoacyl acyl carrier protein reductase | 0.0212 | 0.0072 | 0.2137 |
| Entamoeba histolytica | Sir2 family transcriptional regulator, putative | 0.0289 | 0.0335 | 1 |
| Schistosoma mansoni | chromatin regulatory protein sir2 | 0.0289 | 0.0335 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.3125 | 1 | 1 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0212 | 0.0072 | 0.2137 |
| Echinococcus granulosus | chromatin regulatory protein sir2 | 0.0289 | 0.0335 | 1 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.3125 | 1 | 1 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0212 | 0.0072 | 0.2137 |
| Trypanosoma brucei | Silent information regulator 2 related protein 1 | 0.0289 | 0.0335 | 1 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.3125 | 1 | 1 |
| Onchocerca volvulus | 0.0212 | 0.0072 | 0.5 | |
| Schistosoma mansoni | 3-oxoacyl-[ACP] reductase | 0.0212 | 0.0072 | 0.2137 |
| Schistosoma mansoni | chromatin regulatory protein sir2 | 0.0289 | 0.0335 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0289 | 0.0335 | 1 |
| Trypanosoma cruzi | Silent information regulator 2 related protein 1 | 0.0289 | 0.0335 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2.8 uM | Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis | ChEMBL. | 23570514 |
| IC50 (binding) | = 4.4 uM | Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis | ChEMBL. | 23570514 |
| IC50 (binding) | = 16 uM | Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis | ChEMBL. | 23570514 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL2332050
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.