Detailed information for compound 1824466

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.901 | Formula: C21H23ClN6
  • H donors: 0 H acceptors: 3 LogP: 3.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)N(CC2)C1CCN(CC1)c1ccc(nn1)c1cnn(c1)C
  • InChi: 1S/C21H23ClN6/c1-26-14-16(13-23-26)19-4-5-21(25-24-19)27-9-7-18(8-10-27)28-11-6-15-2-3-17(22)12-20(15)28/h2-5,12-14,18H,6-11H2,1H3
  • InChiKey: LEAVZPPMJMEDAV-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
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major fatty-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
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
Plasmodium yoelii delta-9 fatty acid desaturase 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
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
Leishmania braziliensis fatty-acid desaturase, putative 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
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
Onchocerca volvulus 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
Leishmania mexicana stearic 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
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 fatty-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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0189 0.0317 0.0317
Echinococcus granulosus xaa Pro dipeptidase 0.0189 0.0317 0.0317
Mycobacterium ulcerans aminopeptidase 0.0189 0.0317 0.5
Leishmania major stearic acid desaturase, putative 0.0223 0.056 0.0251
Echinococcus multilocularis methionyl aminopeptidase 2 0.1523 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0189 0.0317 0.5
Onchocerca volvulus 0.0223 0.056 0.0251
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1523 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0345 0.1451 0.1172
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0189 0.0317 0.0317
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0189 0.0317 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.1523 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1523 1 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0189 0.0317 0.0317
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0189 0.0317 0.0317
Mycobacterium ulcerans dipeptidase 0.0189 0.0317 0.5
Mycobacterium ulcerans dipeptidase PepE 0.0189 0.0317 0.5
Leishmania major methionine aminopeptidase 2, putative 0.1523 1 1
Loa Loa (eye worm) DNA-binding protein 0.0189 0.0317 0.0317
Echinococcus granulosus Proliferation associated protein 2G4 0.0189 0.0317 0.0317
Leishmania major fatty-acid desaturase, putative 0.0223 0.056 0.0251
Echinococcus granulosus xaa pro aminopeptidase 0.0189 0.0317 0.0317
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.1523 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.0317 0.0317
Echinococcus granulosus FACT complex subunit SPT16 0.0189 0.0317 0.0317
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.0429 0.0116
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0189 0.0317 0.0317
Loa Loa (eye worm) initiation factor 2-associated protein 0.1523 1 1
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0189 0.0317 0.0317
Chlamydia trachomatis aminopeptidase P 0.0189 0.0317 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.1523 1 1
Giardia lamblia Methionine aminopeptidase 0.1523 1 1
Echinococcus granulosus xaa Pro dipeptidase 0.0189 0.0317 0.0317
Loa Loa (eye worm) hypothetical protein 0.0345 0.1451 0.1451
Echinococcus multilocularis xaa pro aminopeptidase 0.0189 0.0317 0.0317
Echinococcus multilocularis FACT complex subunit SPT16 0.0189 0.0317 0.0317
Plasmodium vivax methionine aminopeptidase 2, putative 0.1523 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1523 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.0429 0.0116
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0189 0.0317 0.5
Treponema pallidum aminopeptidase P 0.0189 0.0317 0.5
Chlamydia trachomatis methionine aminopeptidase 0.0189 0.0317 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.1523 1 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0189 0.0317 0.5
Echinococcus multilocularis methionine aminopeptidase, type I 0.0189 0.0317 0.0317
Treponema pallidum methionine aminopeptidase (map) 0.0189 0.0317 0.5
Onchocerca volvulus 0.0223 0.056 0.0251
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0189 0.0317 0.0317
Loa Loa (eye worm) hypothetical protein 0.0345 0.1451 0.1451
Echinococcus multilocularis Proliferation associated protein 2G4 0.0189 0.0317 0.0317
Loa Loa (eye worm) hypothetical protein 0.0189 0.0317 0.0317
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0189 0.0317 0.5
Schistosoma mansoni peptidase 0.0189 0.0317 0.0317
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0189 0.0317 0.5
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0189 0.0317 0.5
Echinococcus multilocularis xaa Pro dipeptidase 0.0189 0.0317 0.0317
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.0429 0.0116
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0189 0.0317 0.0317
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1523 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.1523 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.1523 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0189 0.0317 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0189 0.0317 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0189 0.0317 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.0429 0.0116
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0189 0.0317 0.0317
Brugia malayi acyl-CoA desaturase 0.0205 0.0429 0.0116
Entamoeba histolytica methionine aminopeptidase, putative 0.1523 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0345 0.1451 0.1451
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0189 0.0317 0.0317
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1523 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0189 0.0317 0.0317
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0189 0.0317 0.5
Echinococcus multilocularis xaa Pro dipeptidase 0.0189 0.0317 0.0317
Loa Loa (eye worm) methionine aminopeptidase type I 0.0189 0.0317 0.0317
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0189 0.0317 0.0317
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.056 0.0251
Loa Loa (eye worm) hypothetical protein 0.0189 0.0317 0.0317
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0189 0.0317 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.056 0.0251
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0189 0.0317 0.0317
Echinococcus granulosus methionine aminopeptidase type I 0.0189 0.0317 0.0317
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1523 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.1523 1 1
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0189 0.0317 0.0317
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.0429 0.0429

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28 nM Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis ChEMBL. 24405703
IC50 (binding) = 35 nM Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate ChEMBL. 24405703

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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