Detailed information for compound 997373

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.953 | Formula: C27H24ClF3N4O3
  • H donors: 2 H acceptors: 2 LogP: 4.81 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1nc2ccc(cc2n(c1=O)CCNC(=O)C)NCc1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15-17-3-9-22(28)21(13-17)27(29,30)31)6-10-23(24)34-25(26(35)37)18-4-7-20(38-2)8-5-18/h3-10,13-14,33H,11-12,15H2,1-2H3,(H,32,36)
  • InChiKey: KDRGWBDOBCLUSE-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 Fatty acid desaturase 1 Starlite/ChEMBL References
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References
Rattus norvegicus Fatty acid desaturase 2 Starlite/ChEMBL References
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
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Schistosoma japonicum ko:K10226 fatty acid desaturase 2, putative Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma brucei 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
Loa Loa (eye worm) FAT-3 protein Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania major 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
Leishmania mexicana fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Onchocerca volvulus 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
Neospora caninum fatty acyl-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 major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans similar to Mucor rouxii delta(6)-desaturase which converts linoleic acid to Gamma-linolenic acid Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans similar to Mucor rouxii delta(6)-desaturase which converts linoleic acid to Gamma-linolenic acid Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania mexicana stearic 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
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major delta-5 fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma brucei gambiense 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
Leishmania mexicana 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
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
Onchocerca volvulus Get druggable targets OG5_128446 All targets in OG5_128446
Plasmodium berghei stearoyl-CoA 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
Brugia malayi Delta5 fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128446 All targets in OG5_128446
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Schistosoma mansoni fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania donovani fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma cruzi 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
Leishmania infantum delta-5 fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania braziliensis delta-5 fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Fatty acid desaturase 2   444 aa 422 aa 29.6 %
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 %
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 2   444 aa 452 aa 23.7 %
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 %
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 2   444 aa 470 aa 24.5 %
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 2   444 aa 464 aa 26.1 %
Onchocerca volvulus Fatty acid desaturase 2   444 aa 431 aa 28.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei fatty acid desaturase, putative 0.0247 0.7874 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.986 1
Brugia malayi Delta5 fatty acid desaturase 0.0258 0.986 1
Leishmania major delta-5 fatty acid desaturase 0.0258 0.986 1
Loa Loa (eye worm) FAT-3 protein 0.0258 0.986 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.2126 0.2156
Schistosoma mansoni fatty acid desaturase 0.0259 1 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0247 0.7874 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 nM Inhibition of Delta-9-desaturase in human HepG2 cells ChEMBL. 19249203
IC50 (binding) = 0.05 nM Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells ChEMBL. 19577469
IC50 (binding) = 0.6 nM Inhibition of stearoyl-CoA delta9 desaturase in rat microsome ChEMBL. 19577469
IC50 (binding) > 30 nM Inhibition of rat microsomal Delta-5-desaturase ChEMBL. 19249203
IC50 (binding) > 30 nM Inhibition of rat microsomal Delta-6-desaturase 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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.