Detailed information for compound 945541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.627 | Formula: C25H33N5O2S
  • H donors: 0 H acceptors: 3 LogP: 3.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)Cc1cccc(c1)c1ccc(cc1)S(=O)(=O)N(c1c(C)nn(c1C)C)C
  • InChi: 1S/C25H33N5O2S/c1-19-25(20(2)28(4)26-19)29(5)33(31,32)24-11-9-22(10-12-24)23-8-6-7-21(17-23)18-30-15-13-27(3)14-16-30/h6-12,17H,13-16,18H2,1-5H3
  • InChiKey: JQFOPXWJVQBOHK-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
Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus) Glycylpeptide N-tetradecanoyltransferase No 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
Leishmania major N-myristoyl transferase, putative 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
Trypanosoma cruzi N-myristoyl transferase, 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
Theileria parva N-myristoyltransferase, 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
Plasmodium berghei 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
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
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
Schistosoma mansoni N-myristoyltransferase 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
Plasmodium yoelii N-myristoyltransferase 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
Trypanosoma cruzi N-myristoyl transferase, putative 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
Leishmania braziliensis N-myristoyl transferase, putative 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
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase Get druggable targets OG5_127597 All targets in OG5_127597
Cryptosporidium hominis N-myristoyltransferase 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
Trypanosoma brucei gambiense 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
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
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 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
Cryptosporidium parvum 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

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
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0215982 0.358078 0.5
Echinococcus multilocularis cGMP dependent protein kinase 1 0.000675322 0.00192461 0.000487457
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0215982 0.358078 0.357153
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00288196 0.0394863 0.0381032
Schistosoma mansoni serine/threonine protein kinase 0.000675322 0.00192461 0.000487457
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00288196 0.0394863 0.0381032
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.000942179 0.00646709 0.00503648
Trypanosoma cruzi N-myristoyl transferase, putative 0.0215982 0.358078 0.5
Echinococcus granulosus cGMP dependent protein kinase 1 0.000675322 0.00192461 0.000487457
Echinococcus granulosus potassium voltage gated channel subfamily H 0.000942179 0.00646709 0.00503648
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0215982 0.358078 0.357153
Loa Loa (eye worm) hypothetical protein 0.00247344 0.0325324 0.0311394
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.000675322 0.00192461 0.5
Schistosoma mansoni voltage-gated potassium channel 0.00317741 0.0445155 0.0431397
Trypanosoma brucei N-myristoyl transferase, putative 0.0215982 0.358078 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0593092 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.00317741 0.0445155 0.0431397
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00264375 0.0354315 0.0953164
Schistosoma mansoni N-myristoyltransferase 0.0215982 0.358078 0.357153
Brugia malayi Egg laying defective protein 4 0.000675322 0.00192461 0.000487457
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.000942179 0.00646709 0.00503648
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00288196 0.0394863 0.0381032
Trichomonas vaginalis N-myristoyl transferase, putative 0.0215982 0.358078 1
Loa Loa (eye worm) N-myristoyltransferase 2 0.0215982 0.358078 0.357153
Brugia malayi N-myristoyltransferase 2 0.0215982 0.358078 0.357153
Echinococcus granulosus cGMP dependent protein kinase 0.000675322 0.00192461 0.000487457
Giardia lamblia CDC72 0.0215982 0.358078 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0593092 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0593092 1 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0593092 1 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0593092 1 1
Trypanosoma brucei N-myristoyltransferase 0.0215982 0.358078 1
Leishmania major N-myristoyl transferase, putative 0.0215982 0.358078 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.000675322 0.00192461 0.000487457
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00288196 0.0394863 0.0381032
Echinococcus multilocularis expressed conserved protein 0.000675322 0.00192461 0.000487457
Trichomonas vaginalis N-myristoyl transferase, putative 0.0141908 0.231988 0.64645
Echinococcus multilocularis voltage gated potassium channel 0.000942179 0.00646709 0.00503648
Schistosoma mansoni serine/threonine protein kinase 0.000675322 0.00192461 0.000487457
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0593092 1 1
Echinococcus granulosus voltage gated potassium channel 0.000942179 0.00646709 0.00503648
Brugia malayi Protein kinase domain containing protein 0.0593092 1 1
Schistosoma mansoni voltage-gated potassium channel 0.000942179 0.00646709 0.00503648
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00264375 0.0354315 0.0953164
Loa Loa (eye worm) hypothetical protein 0.000942179 0.00646709 0.00503648
Trypanosoma cruzi N-myristoyl transferase, putative 0.0215982 0.358078 0.5
Loa Loa (eye worm) AGC/PKG protein kinase 0.000675322 0.00192461 0.000487457
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0215982 0.358078 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0215982 0.358078 0.5
Echinococcus granulosus cGMP dependent protein kinase 1 0.000675322 0.00192461 0.000487457
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0593092 1 1
Schistosoma mansoni voltage-gated potassium channel 0.000942179 0.00646709 0.00503648
Schistosoma mansoni serine/threonine protein kinase 0.000675322 0.00192461 0.000487457

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 9.7 ml/min/g Intrinsic clearance in CD1 mouse liver microsomes at 0.5 uM in presence of NADPH incubated for 3 to 30 mins by UPLC-MS/MS method ChEMBL. 25412409
EC50 (functional) = 0.87 uM Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 infected in human MRC5 cells assessed as reduction cell viability incubated for 69 hrs by rezasurin dye based assay ChEMBL. 25412409
EC50 (ADMET) = 0.9 uM Antiproliferative activity against human MRC5 cells assessed as reduction cell viability incubated for 69 hrs by rezasurin dye based assay ChEMBL. 25412409
IC50 (binding) = 17 nM Enzyme Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 35 nM Enzyme Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 0.017 uM Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay ChEMBL. 25412409

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei ChEMBL23 25412409
Trypanosoma brucei gambiense 25412409
Homo sapiens ChEMBL23 25412409

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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