Detailed information for compound 1736810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.477 | Formula: C21H22N2O2S
  • H donors: 2 H acceptors: 1 LogP: 4.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1sc2c(c1OC1CCNCC1)cccc2)NCc1ccccc1
  • InChi: 1S/C21H22N2O2S/c24-21(23-14-15-6-2-1-3-7-15)20-19(25-16-10-12-22-13-11-16)17-8-4-5-9-18(17)26-20/h1-9,16,22H,10-14H2,(H,23,24)
  • InChiKey: XKXVKNXNCCZXMQ-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 N-myristoyltransferase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Trichomonas vaginalis N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania major N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Theileria parva N-myristoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Neospora caninum hypothetical protein Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma cruzi N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium berghei glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma brucei N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Giardia lamblia CDC72 Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma congolense N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium knowlesi glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma brucei N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium yoelii N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Schistosoma mansoni N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Candida albicans myristoyl-CoA:protein N-myristoyltransferase that is capable of functional substitution for S. cerevisiae NMT1 (YLR195C) Get druggable targets OG5_127597 All targets in OG5_127597
Babesia bovis myristoyl-CoA:protein N-myristoyltransferase, N-terminal domain containing protein Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma cruzi N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Schistosoma japonicum ko:K00671 glycylpeptide N-tetradecanoyltransferase [EC2.3.1.97], putative Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania braziliensis N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Cryptosporidium hominis N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Trypanosoma brucei gambiense N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Loa Loa (eye worm) N-myristoyltransferase 2 Get druggable targets OG5_127597 All targets in OG5_127597
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania mexicana N-myristoyl transferase, putative Get druggable targets OG5_127597 All targets in OG5_127597
Leishmania infantum N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Candida albicans myristoyl-CoA:protein N-myristoyltransferase that is capable of functional substitution for S. cerevisiae NMT1 (YLR195C) Get druggable targets OG5_127597 All targets in OG5_127597
Cryptosporidium parvum N-myristoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Brugia malayi N-myristoyltransferase 2 Get druggable targets OG5_127597 All targets in OG5_127597
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei N-myristoyl transferase, putative 0.0215982 1 0.5
Leishmania major N-myristoyl transferase, putative 0.0215982 1 0.5
Brugia malayi N-myristoyltransferase 2 0.0215982 1 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0215982 1 0.5
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0215982 1 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0215982 1 0.5
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0215982 1 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0215982 1 0.5
Trypanosoma brucei N-myristoyltransferase 0.0215982 1 0.5
Schistosoma mansoni N-myristoyltransferase 0.0215982 1 0.5
Giardia lamblia CDC72 0.0215982 1 0.5
Loa Loa (eye worm) N-myristoyltransferase 2 0.0215982 1 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.0215982 1 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0215982 1 0.5
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0215982 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.1 uM Antiplasmodium activity against Chloroquine-sensitive later trophozoite form of Plasmodium falciparum 3D7 assessed as parasite growth inhibition after 48 hrs by FACS flow cytometric analysis ChEMBL. 23170970
Inhibition (binding) Inhibition of human NMT2 ChEMBL. 23170970
Ki (binding) = 4.76 uM Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay ChEMBL. 23170970

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23170970

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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