Detailed information for compound 139709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.473 | Formula: C15H20N4O6S2
  • H donors: 1 H acceptors: 6 LogP: -0.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1C(=O)N2C1S(=O)(=O)CC(=C2C(=O)OC(C)(C)C)CSc1n[nH]cn1
  • InChi: 1S/C15H20N4O6S2/c1-15(2,3)25-13(21)9-8(5-26-14-16-7-17-18-14)6-27(22,23)12-10(24-4)11(20)19(9)12/h7,10,12H,5-6H2,1-4H3,(H,16,17,18)/t10-,12?/m0/s1
  • InChiKey: YGOSVTHIJKLESH-NUHJPDEHSA-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 elastase, neutrophil expressed Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus hexokinase 0.0079 1 1
Trypanosoma brucei hexokinase 0.0079 1 1
Echinococcus multilocularis hexokinase 0.0079 1 1
Giardia lamblia MRP-like ABC transporter 0.0018 0.0616 1
Plasmodium falciparum hexokinase 0.0079 1 1
Echinococcus granulosus hexokinase 0.0079 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0073 0.9101 0.9042
Giardia lamblia Multidrug resistance-associated protein 1 0.0018 0.0616 1
Entamoeba histolytica hexokinase 1 0.0079 1 1
Plasmodium vivax hexokinase, putative 0.0079 1 1
Mycobacterium ulcerans thymidylate synthase 0.0073 0.9101 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.6142 0.6142
Treponema pallidum hexokinase (hxk) 0.0079 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0073 0.9101 0.9042
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0073 0.9101 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0073 0.9101 1
Loa Loa (eye worm) hexokinase 0.0079 1 1
Echinococcus multilocularis hexokinase type 2 0.0079 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0616 0.0616
Brugia malayi hypothetical protein 0.0035 0.3211 0.2765
Loa Loa (eye worm) hexokinase 0.005 0.5479 0.5479
Brugia malayi hexokinase type II 0.0025 0.1724 0.1181
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0073 0.9101 0.9042
Giardia lamblia ABC transporter, putative 0.0018 0.0616 1
Echinococcus granulosus hexokinase 0.0079 1 1
Onchocerca volvulus 0.0079 1 1
Brugia malayi Hexokinase family protein 0.005 0.5479 0.5182
Leishmania major hexokinase, putative 0.0079 1 1
Schistosoma mansoni hexokinase 0.0079 1 1
Trypanosoma brucei hexokinase 0.0079 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0594 0.0594
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.3211 0.5
Echinococcus granulosus thymidylate synthase 0.0073 0.9101 0.9042
Echinococcus multilocularis hexokinase 0.0079 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0616 0.0616
Loa Loa (eye worm) hexokinase 0.0024 0.1621 0.1621
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0073 0.9101 0.9042
Loa Loa (eye worm) hexokinase type II 0.0079 1 1
Trypanosoma cruzi hexokinase, putative 0.0079 1 1
Entamoeba histolytica hexokinase 2 0.0079 1 1
Echinococcus multilocularis hexokinase 0.0079 1 1
Onchocerca volvulus 0.0079 1 1
Onchocerca volvulus 0.0073 0.9101 0.8012
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0035 0.3211 0.2765
Trypanosoma brucei hexokinase, putative 0.0079 1 1
Brugia malayi Hexokinase family protein 0.0024 0.1621 0.1071
Brugia malayi Hexokinase family protein 0.0079 1 1
Toxoplasma gondii hexokinase 0.0079 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0018 0.0616 0.0616
Loa Loa (eye worm) hypothetical protein 0.0025 0.1724 0.1724
Loa Loa (eye worm) thymidylate synthase 0.0073 0.9101 0.9101
Giardia lamblia Multidrug resistance-associated protein 1 0.0018 0.0616 1
Echinococcus granulosus hexokinase type 2 0.0079 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0073 0.9101 0.9042
Brugia malayi thymidylate synthase 0.0073 0.9101 0.9042
Leishmania major hexokinase, putative 0.0079 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1724 0.1724
Onchocerca volvulus 0.0079 1 1
Loa Loa (eye worm) hexokinase 0.0079 1 1
Trypanosoma cruzi hexokinase, putative 0.0079 1 1
Echinococcus multilocularis thymidylate synthase 0.0073 0.9101 0.9042

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 uM In vitro inhibitory activity against human leukocyte elastase (HLE) ChEMBL. 2391693
IC50 (binding) = 2.4 uM In vitro inhibitory activity against human leukocyte elastase (HLE) ChEMBL. 2391693
k obs / 1 (binding) = 3500 M-1 s-1 Second-order rate constant for time-dependent inactivation of Human Leukocyte Elastase for 15 min ChEMBL. 2391693
k obs / 1 (binding) = 3500 M-1 s-1 Second-order rate constant for time-dependent inactivation of Human Leukocyte Elastase for 15 min ChEMBL. 2391693

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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