Detailed information for compound 1023544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.931 | Formula: C24H23ClN6O3
  • H donors: 2 H acceptors: 4 LogP: 2.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc2cnc(nc2n(c1=O)CCNC(=O)C)NCc1cccc(c1)Cl
  • InChi: 1S/C24H23ClN6O3/c1-15(32)26-10-11-31-22-20(29-21(23(31)33)17-6-8-19(34-2)9-7-17)14-28-24(30-22)27-13-16-4-3-5-18(25)12-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,26,32)(H,27,28,30)
  • InChiKey: YGUNSISMZUVZGU-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 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 infantum 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
Leishmania mexicana 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
Leishmania major stearic acid desaturase, putative 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
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 knowlesi stearoyl-CoA desaturase, putative 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
Leishmania donovani fatty-acid desaturase, putative 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
Leishmania mexicana 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
Trypanosoma brucei gambiense 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
Trypanosoma cruzi fatty acid desaturase, putative 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
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus 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 congolense 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 major 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
Trypanosoma brucei fatty acid desaturase, putative 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

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
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0059 0.0273 0.0471
Plasmodium falciparum stearoyl-CoA desaturase 0.0136 0.3195 0.5
Onchocerca volvulus 0.0136 0.3195 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0537 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0537 0.0537
Trypanosoma cruzi fatty acid desaturase, putative 0.0136 0.3195 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0059 0.0273 0.0853
Brugia malayi acyl-CoA desaturase 0.0136 0.3195 1
Loa Loa (eye worm) MBCTL1 0.0059 0.0273 0.0853
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0134 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0537 0.0928
Brugia malayi MAP kinase sur-1 0.0056 0.0134 0.0421
Echinococcus multilocularis histone acetyltransferase MYST2 0.0059 0.0273 0.0471
Echinococcus granulosus mitogen activated protein kinase 3 0.0056 0.0134 0.0232
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0537 0.5
Onchocerca volvulus 0.0136 0.3195 1
Leishmania major stearic acid desaturase, putative 0.0136 0.3195 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0059 0.0273 0.0471
Echinococcus granulosus geminin 0.0185 0.5025 0.868
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0134 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0.0134 0.0421
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0136 0.3195 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0537 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0537 0.1317
Echinococcus multilocularis mitogen activated protein kinase 0.0056 0.0134 0.0232
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0134 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0205 0.579 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0056 0.0134 0.0232
Loa Loa (eye worm) hypothetical protein 0.0059 0.0273 0.0853
Schistosoma mansoni myelin transcription factor 1 myt1 0.0059 0.0273 0.0273
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0537 0.0928
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0134 0.0134
Echinococcus multilocularis geminin 0.0185 0.5025 0.868
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0134 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0537 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0537 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0537 0.0537
Giardia lamblia Kinase, CMGC MAPK 0.0056 0.0134 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0205 0.579 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0136 0.3195 1
Schistosoma mansoni hypothetical protein 0.0185 0.5025 0.5025
Schistosoma mansoni hypothetical protein 0.0185 0.5025 0.5025
Loa Loa (eye worm) acyl-CoA desaturase 0.0136 0.3195 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0136 0.3195 1
Leishmania major fatty-acid desaturase, putative 0.0136 0.3195 1
Trypanosoma brucei fatty acid desaturase, putative 0.0136 0.3195 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0059 0.0273 0.0471
Echinococcus granulosus mitogen activated protein kinase 0.0056 0.0134 0.0232

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4600 nM Inhibition of Delta-9-desaturase in human HepG2 cells ChEMBL. 19249203

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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