Detailed information for compound 999146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.376 | Formula: C24H22Cl2N6O3
  • H donors: 2 H acceptors: 4 LogP: 3.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1nc2cnc(nc2n(c1=O)CCNC(=O)C)NCc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C24H22Cl2N6O3/c1-14(33)27-9-10-32-22-20(30-21(23(32)34)16-4-6-17(35-2)7-5-16)13-29-24(31-22)28-12-15-3-8-18(25)19(26)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,33)(H,28,29,31)
  • InChiKey: LKHLISSSJLKIRH-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
Rattus norvegicus Fatty acid desaturase 1 Starlite/ChEMBL References
Rattus norvegicus Fatty acid desaturase 2 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 delta-5 fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania braziliensis stearic acid desaturase 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
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
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
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 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
Trypanosoma cruzi 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
Neospora caninum fatty acyl-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 fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
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
Onchocerca volvulus 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
Trypanosoma brucei fatty acid desaturase, putative 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
Leishmania braziliensis delta-5 fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128446 All targets in OG5_128446
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 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 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 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
Schistosoma mansoni fatty acid desaturase 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
Brugia malayi Delta5 fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Onchocerca volvulus Get druggable targets OG5_128446 All targets in OG5_128446
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
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
Plasmodium berghei stearoyl-CoA 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 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 %
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 2   444 aa 452 aa 23.7 %
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 cruzi PAB1-binding protein , putative 0.0025 0.0127 0.0427
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0048 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0024 0.0121 0.922
Plasmodium falciparum stearoyl-CoA desaturase 0.0136 0.1585 1
Loa Loa (eye worm) hypothetical protein 0.024 0.2938 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0024 0.0121 0.0394
Schistosoma mansoni hypothetical protein 0.0165 0.1954 0.1916
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.1053 0.3553
Entamoeba histolytica hypothetical protein 0.0041 0.0339 1
Loa Loa (eye worm) fatty acid desaturase 0.0024 0.0121 0.0412
Entamoeba histolytica hypothetical protein 0.0041 0.0339 1
Schistosoma mansoni microtubule-associated protein tau 0.0782 1 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0025 0.0131 1
Schistosoma mansoni intermediate filament proteins 0.0031 0.0206 0.0159
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.1053 0.1053
Mycobacterium ulcerans electron transfer protein FdxB 0.0024 0.0121 0.8809
Schistosoma mansoni hypothetical protein 0.0165 0.1954 0.1916
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.132 0.4493
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0024 0.0121 0.0394
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0048 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.1053 0.3584
Brugia malayi Fatty acid desaturase family protein 0.0024 0.0121 0.0366
Schistosoma mansoni fatty acid desaturase 0.0241 0.2948 0.2914
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0025 0.0131 0.0447
Trypanosoma cruzi fatty acid desaturase, putative 0.0024 0.0121 0.0394
Echinococcus multilocularis lamin 0.0031 0.0206 0.0206
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0024 0.0121 0.0121
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0048 0.0115
Onchocerca volvulus 0.016 0.1899 0.6173
Loa Loa (eye worm) hypothetical protein 0.0216 0.2625 0.8934
Echinococcus granulosus geminin 0.0165 0.1954 0.1954
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0024 0.0121 0.0121
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0206 0.0657
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0024 0.0121 0.0394
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0048 0.5
Brugia malayi Fatty acid desaturase family protein 0.0024 0.0121 0.0366
Schistosoma mansoni hypothetical protein 0.0041 0.0339 0.0293
Leishmania major fatty acid desaturase, putative 0.0024 0.0121 0.0254
Trypanosoma brucei fatty acid desaturase, putative 0.0161 0.1909 1
Brugia malayi acyl-CoA desaturase 0.0136 0.1585 0.5374
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0206 0.0701
Onchocerca volvulus 0.016 0.1899 0.6173
Brugia malayi MH2 domain containing protein 0.0116 0.132 0.4467
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0025 0.0131 0.0447
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0024 0.0121 0.8809
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0127 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0121 0.8809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1053 0.101
Echinococcus granulosus lamin dm0 0.0031 0.0206 0.0206
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0021 0.0025
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0048 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0024 0.0121 0.8809
Mycobacterium ulcerans hypothetical protein 0.0025 0.0131 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0206 0.0701
Leishmania major fatty-acid desaturase, putative 0.0161 0.1909 0.6438
Echinococcus multilocularis musashi 0.0031 0.0206 0.0206
Entamoeba histolytica hypothetical protein 0.0041 0.0339 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0127 0.0433
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0048 0.0048
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0127 0.0427
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0024 0.0121 0.0254
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0024 0.0121 0.0254
Loa Loa (eye worm) acyl-CoA desaturase 0.0136 0.1585 0.5396
Echinococcus granulosus lamin 0.0031 0.0206 0.0206
Leishmania major fatty acid desaturase, putative 0.0024 0.0121 0.0254
Leishmania major delta-5 fatty acid desaturase 0.024 0.2938 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.1053 0.1053
Schistosoma mansoni lamin 0.0031 0.0206 0.0159
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0048 0.0162
Echinococcus multilocularis microtubule associated protein 2 0.0782 1 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0024 0.0121 0.0394
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0024 0.0121 0.0121
Trypanosoma cruzi fatty acid desaturase, putative 0.0137 0.1595 0.8317
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0024 0.0121 0.0394
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0024 0.0121 0.0121
Onchocerca volvulus 0.0241 0.2948 1
Entamoeba histolytica hypothetical protein 0.0041 0.0339 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0024 0.0121 0.0394
Echinococcus multilocularis lamin dm0 0.0031 0.0206 0.0206
Brugia malayi Delta5 fatty acid desaturase 0.024 0.2938 1
Leishmania major delta-6 fatty acid desaturase 0.0025 0.0131 0.0288
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0048 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.1053 0.1053
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0024 0.0121 0.8809
Trypanosoma cruzi fatty acid desaturase, putative 0.0137 0.1595 0.8317
Echinococcus multilocularis geminin 0.0165 0.1954 0.1954
Loa Loa (eye worm) hypothetical protein 0.0031 0.0206 0.0701
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0339 0.0293
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0024 0.0121 0.0254
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0339 0.0339
Leishmania major delta-4 fatty acid desaturase 0.0024 0.0121 0.0254
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0048 0.0048
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0339 0.0339
Leishmania major hypothetical protein, conserved 0.0025 0.0127 0.0275
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0136 0.1585 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.132 0.4493
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0127 0.0517
Leishmania major stearic acid desaturase, putative 0.0161 0.1909 0.6438
Loa Loa (eye worm) FAT-3 protein 0.024 0.2938 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0024 0.0121 0.8809
Leishmania major delta-12 fatty acid desaturase 0.0024 0.0121 0.0254
Brugia malayi hypothetical protein 0.0041 0.0339 0.1112
Brugia malayi intermediate filament protein 0.0031 0.0206 0.0657
Trypanosoma cruzi fatty acid desaturase, putative 0.0161 0.1909 1
Brugia malayi hypothetical protein 0.0025 0.0127 0.0387
Echinococcus granulosus Fatty acid desaturase type 1 0.0024 0.0121 0.0121
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0127 0.0517
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0127 0.0427
Schistosoma mansoni lamin 0.0031 0.0206 0.0159
Loa Loa (eye worm) fatty acid desaturase 0.0024 0.0121 0.0412
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0021 0.0072
Loa Loa (eye worm) hypothetical protein 0.003 0.0199 0.0677
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0024 0.0121 0.8809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1053 0.101
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.1053 0.1053
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0127 0.0517
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1053 0.101
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0024 0.0121 0.8809
Echinococcus granulosus intermediate filament protein 0.0031 0.0206 0.0206
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0024 0.0121 0.0254
Trypanosoma brucei delta-4 fatty acid desaturase 0.0024 0.0121 0.0394

Activities

Activity type Activity value Assay description Source Reference
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
IC50 (binding) = 410 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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