Detailed information for compound 1821336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.483 | Formula: C19H23N5O3S
  • H donors: 1 H acceptors: 4 LogP: 1.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CCN1c1nc(c(s1)C(=O)NCc1cccnc1)C)C1CCCCO1
  • InChi: 1S/C19H23N5O3S/c1-13-16(17(25)21-12-14-5-4-7-20-11-14)28-18(22-13)24-9-8-23(19(24)26)15-6-2-3-10-27-15/h4-5,7,11,15H,2-3,6,8-10,12H2,1H3,(H,21,25)
  • InChiKey: QNOOBSWFRICUMO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus stearoyl-Coenzyme A desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
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
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0712 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0712 1 1
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0088 0.0034 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0088 0.0034 0.0034
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0088 0.0034 0.0034
Leishmania major methionine aminopeptidase 2, putative 0.0712 1 1
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.0088 0.0034 0.0034
Treponema pallidum methionine aminopeptidase (map) 0.0088 0.0034 0.5
Trypanosoma cruzi Metallopeptidase family M24, putative 0.0088 0.0034 0.0034
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0712 1 1
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0088 0.0034 0.5
Leishmania major hypothetical protein, conserved 0.0088 0.0034 0.0034
Mycobacterium ulcerans aminopeptidase 0.0088 0.0034 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0712 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0712 1 1
Plasmodium falciparum methionine aminopeptidase 2 0.0712 1 1
Trypanosoma brucei Facilitates chromatin transcription complex subunit spt16 0.0088 0.0034 0.0034
Giardia lamblia Methionine aminopeptidase 0.0712 1 1
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0088 0.0034 0.5
Treponema pallidum aminopeptidase P 0.0088 0.0034 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0712 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0712 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trypanosoma brucei Metallopeptidase family M24, putative 0.0088 0.0034 0.0034
Chlamydia trachomatis methionine aminopeptidase 0.0088 0.0034 0.5
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0712 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0088 0.0034 0.5
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0712 1 1
Trypanosoma cruzi aminopeptidase P1, putative 0.0088 0.0034 0.0034
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0088 0.0034 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0712 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0712 1 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0088 0.0034 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0088 0.0034 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.0088 0.0034 0.0034
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trypanosoma cruzi Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative 0.0088 0.0034 0.0034
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0088 0.0034 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0712 1 1
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0088 0.0034 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0088 0.0034 0.5
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0088 0.0034 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0088 0.0034 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0088 0.0034 0.0034
Mycobacterium ulcerans dipeptidase PepE 0.0088 0.0034 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0712 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0712 1 1
Chlamydia trachomatis aminopeptidase P 0.0088 0.0034 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Onchocerca volvulus 0.0088 0.0034 0.0034
Onchocerca volvulus Dipeptidase C homolog 0.0088 0.0034 0.0034
Leishmania major transcription factor-like protein 0.0088 0.0034 0.0034
Echinococcus granulosus methionyl aminopeptidase 2 0.0712 1 1
Mycobacterium ulcerans dipeptidase 0.0088 0.0034 0.5
Trypanosoma cruzi Metallopeptidase family M24, putative 0.0088 0.0034 0.0034
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0088 0.0034 0.0034
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0712 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0088 0.0034 0.0034
Trypanosoma cruzi aminopeptidase P, putative 0.0088 0.0034 0.0034

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate ChEMBL. 24374272
IC50 (binding) > 1000 nM Inhibition of SCD1 in mouse liver microsomes ChEMBL. 24374272
Inhibition (binding) Inhibition of human delta-5 desaturase at 10 uM ChEMBL. 24374272
Inhibition (binding) Inhibition of human delta-6 desaturase at 10 uM ChEMBL. 24374272

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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