Detailed information for compound 972476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.236 | Formula: C18H15Cl2N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC(=O)Nc1ccc2c(c1)c(=O)n(cn2)Cc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C18H15Cl2N3O3/c19-14-3-1-11(7-15(14)20)9-23-10-21-16-4-2-12(8-13(16)18(23)26)22-17(25)5-6-24/h1-4,7-8,10,24H,5-6,9H2,(H,22,25)
  • InChiKey: DYOAUWNBCUNZFI-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Trypanosoma brucei gambiense 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
Leishmania mexicana 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
Loa Loa (eye worm) acyl-CoA desaturase 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
Trypanosoma brucei 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
Trypanosoma congolense 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
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
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 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
Trypanosoma cruzi fatty acid 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
Neospora caninum fatty acyl-CoA 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 infantum 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
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

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
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0422 0.5412
Loa Loa (eye worm) hypothetical protein 0.002 0.0558 0.0558
Echinococcus granulosus roundabout 2 0.0017 0.0379 0.4859
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0018 0.0422 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0068 0.3413 0.3413
Mycobacterium ulcerans hypothetical protein 0.0018 0.0422 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0422 0.0422
Echinococcus granulosus neuroglian 0.0014 0.0166 0.2135
Echinococcus multilocularis plexin a4 0.0024 0.078 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0422 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.0086 0.4487 1
Echinococcus granulosus plexin a4 0.0024 0.078 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0422 0.5412
Loa Loa (eye worm) hypothetical protein 0.0017 0.0379 0.0379
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0213 0.2725
Trypanosoma cruzi fatty acid desaturase, putative 0.0068 0.3413 0.7358
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0018 0.0422 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0068 0.3413 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0018 0.0422 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0213 0.0213
Echinococcus multilocularis roundabout 2 0.0017 0.0379 0.4859
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0053
Mycobacterium tuberculosis Probable conserved membrane protein 0.0018 0.0422 0.5
Leishmania major stearic acid desaturase, putative 0.0086 0.4487 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0086 0.4487 1
Onchocerca volvulus 0.0086 0.4487 0.4577
Schistosoma mansoni nephrin 0.0014 0.0166 0.2982
Onchocerca volvulus Tyrosine kinase homolog 0.0167 0.9302 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0379 0.0379
Brugia malayi acyl-CoA desaturase 0.0068 0.3413 0.3413
Onchocerca volvulus 0.0086 0.4487 0.4577
Trypanosoma cruzi fatty acid desaturase, putative 0.0068 0.3413 0.7358
Echinococcus granulosus twitchin 0.0014 0.0166 0.2135
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0018 0.0422 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0422 0.0422
Brugia malayi plexin A 0.0024 0.078 0.078
Schistosoma mansoni plexin 0.0012 0.0053 0.0943
Leishmania major fatty-acid desaturase, putative 0.0086 0.4487 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0422 0.5412
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0422 0.0422
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0018 0.0422 0.5
Loa Loa (eye worm) plexin A 0.0024 0.078 0.078
Schistosoma mansoni fatty acid desaturase 0.0018 0.0422 0.7559
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0422 0.5412
Onchocerca volvulus 0.002 0.0558 0.0153
Plasmodium falciparum stearoyl-CoA desaturase 0.0068 0.3413 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0422 0.5412
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0018 0.0422 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0179 1 1
Schistosoma mansoni hypothetical protein 0.0012 0.0053 0.0943
Echinococcus multilocularis neuroglian 0.0014 0.0166 0.2135
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0422 0.0422
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0422 0.0422
Mycobacterium ulcerans electron transfer protein FdxB 0.0018 0.0422 0.5
Schistosoma mansoni plexin 0.002 0.0558 1
Brugia malayi Plexin repeat family protein 0.002 0.0558 0.0558
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0422 0.0422
Onchocerca volvulus 0.0162 0.9017 0.9679
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0422 0.0422
Schistosoma mansoni cell adhesion molecule 0.0015 0.0213 0.3806
Mycobacterium ulcerans hypothetical protein 0.0018 0.0422 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11600 nM Inhibition of rat microsomal delta-(9)-desaturase ChEMBL. 19394219

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

No literature references available for this target.

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