Detailed information for compound 2075971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.376 | Formula: C18H19F3N6O4
  • H donors: 1 H acceptors: 6 LogP: -1.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ncc(cn1)OCc1nnc2n1CCN(CC2)Cc1ccco1.OC(=O)C(F)(F)F
  • InChi: 1S/C16H18N6O2.C2HF3O2/c1-2-13(23-7-1)10-21-4-3-15-19-20-16(22(15)6-5-21)11-24-14-8-17-12-18-9-14;3-2(4,5)1(6)7/h1-2,7-9,12H,3-6,10-11H2;(H,6,7)
  • InChiKey: WJIXOYXMTULDRJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi AMP-binding enzyme family protein 0.0019 0.0356 0.0354
Echinococcus granulosus histone acetyltransferase KAT2B 0.0219 0.5612 0.8434
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0071 0.1715 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0136 0.0134
Loa Loa (eye worm) hypothetical protein 0.0014 0.0229 0.0227
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0019 0.0356 0.054
Onchocerca volvulus UPF0528 protein homolog 0.0026 0.0533 1
Onchocerca volvulus 0.0023 0.0461 0.8644
Schistosoma mansoni rab6-interacting 0.0016 0.0271 0.0405
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0019 0.0356 0.054
Trichomonas vaginalis histone acetyltransferase gcn5, putative 0.0011 0.0139 0.0799
Loa Loa (eye worm) hypothetical protein 0.0011 0.0147 0.0145
Loa Loa (eye worm) hypothetical protein 0.0019 0.0356 0.0354
Plasmodium falciparum LCCL domain-containing protein 0.0016 0.0271 0.0414
Loa Loa (eye worm) hypothetical protein 0.0016 0.0271 0.027
Echinococcus multilocularis RUN 0.0016 0.0271 0.0405
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0461 0.0459
Leishmania major 4-coumarate:coa ligase-like protein 0.0019 0.0356 0.0375
Plasmodium vivax multidomain scavenger receptor, putative 0.0016 0.0271 0.0414
Entamoeba histolytica fatty acid elongase, putative 0.0033 0.0725 0.4621
Loa Loa (eye worm) hypothetical protein 0.0019 0.0356 0.0354
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0365 0.9441 1
Plasmodium falciparum acyl-CoA synthetase 0.0014 0.0229 0.0349
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0255 0.6557 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0011 0.0147 0.0219
Onchocerca volvulus 0.0019 0.0356 0.6662
Giardia lamblia Histone acetyltransferase GCN5 0.0065 0.1569 0.5
Echinococcus multilocularis lamin dm0 0.0023 0.0461 0.069
Entamoeba histolytica acyl-CoA synthetase, putative 0.0019 0.0356 0.2267
Mycobacterium ulcerans acyl-CoA synthetase 0.0019 0.0356 0.054
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0019 0.0356 0.054
Echinococcus multilocularis musashi 0.0023 0.0461 0.069
Entamoeba histolytica acetyltransferase, GNAT family 0.0065 0.1569 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Schistosoma mansoni lipoxygenase 0.0044 0.1021 0.1533
Loa Loa (eye worm) hypothetical protein 0.0019 0.0356 0.0354
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0365 0.9441 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0013 0.0209 0.0315
Schistosoma mansoni hypothetical protein 0.0259 0.6653 1
Echinococcus granulosus Polycystic kidney disease protein 0.0016 0.0271 0.0405
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0356 0.054
Echinococcus multilocularis lipoxygenase domain containing protein 0.0016 0.0271 0.0405
Mycobacterium ulcerans acyl-CoA synthetase 0.0019 0.0356 0.054
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0071 0.1715 1
Brugia malayi intermediate filament protein 0.0023 0.0461 0.0459
Echinococcus granulosus lamin 0.0023 0.0461 0.069
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0255 0.6557 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0255 0.6557 1
Schistosoma mansoni loxhd1 0.0016 0.0271 0.0405
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0044 0.1021 0.1533
Entamoeba histolytica fatty acid elongase, putative 0.0033 0.0725 0.4621
Onchocerca volvulus 0.0016 0.0271 0.5074
Trypanosoma brucei calpain, putative 0.0365 0.9441 1
Brugia malayi cytoplasmic intermediate filament protein 0.0012 0.018 0.0178
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0044 0.1021 0.1533
Echinococcus multilocularis lamin 0.0023 0.0461 0.069
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0006 0.0002 0.0003
Trichomonas vaginalis histone acetyltransferase gcn5, putative 0.0011 0.0139 0.0799
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0019 0.0356 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0019 0.0356 0.054
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0365 0.9441 1
Echinococcus granulosus dnaJ subfamily B 0.0259 0.6653 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Toxoplasma gondii hypothetical protein 0.0026 0.0533 0.3109
Entamoeba histolytica fatty acid elongase, putative 0.0033 0.0725 0.4621
Brugia malayi AMP-binding enzyme family protein 0.0019 0.0356 0.0354
Toxoplasma gondii propionate-CoA ligase 0.0006 0.0002 0.0011
Echinococcus granulosus intermediate filament protein 0.0023 0.0461 0.069
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0365 0.9441 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0011 0.0147 0.0219
Echinococcus granulosus lipoxygenase domain containing protein 0.0016 0.0271 0.0405
Schistosoma mansoni polycystin 1-related 0.0016 0.0271 0.0405
Entamoeba histolytica fatty acid elongase, putative 0.0033 0.0725 0.4621
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0013 0.0209 0.0315
Echinococcus granulosus RUN 0.0016 0.0271 0.0405
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0071 0.1715 0.2575
Loa Loa (eye worm) hypothetical protein 0.0014 0.0229 0.0227
Loa Loa (eye worm) hypothetical protein 0.0387 1 1
Brugia malayi Doublecortin family protein 0.0016 0.0271 0.027
Echinococcus multilocularis dnaJ subfamily B 0.0259 0.6653 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0016 0.0271 0.0405
Schistosoma mansoni rab6-interacting 0.0016 0.0271 0.0405
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.023 0.5896 0.8861
Plasmodium vivax acyl-CoA synthetase, putative 0.0014 0.0229 0.0349
Trichomonas vaginalis bromodomain-containing protein, putative 0.0071 0.1715 1
Brugia malayi hypothetical protein 0.0016 0.0271 0.027
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0006 0.0002 0.0011
Echinococcus multilocularis Polycystic kidney disease protein 0.0016 0.0271 0.0405
Loa Loa (eye worm) hypothetical protein 0.0023 0.0461 0.0459
Loa Loa (eye worm) hypothetical protein 0.0023 0.045 0.0448
Schistosoma mansoni lamin 0.0023 0.0461 0.069
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0012 0.018 0.0178
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0013 0.0209 0.0315
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0013 0.0209 0.0315
Schistosoma mansoni hypothetical protein 0.0016 0.0271 0.0405
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0255 0.6557 1
Schistosoma mansoni lamin 0.0023 0.0461 0.069
Leishmania major 4-coumarate:coa ligase-like protein 0.0019 0.0356 0.0375
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.023 0.5896 0.8861
Brugia malayi hypothetical protein 0.0016 0.0271 0.027
Trypanosoma brucei calpain-like protein, putative 0.0365 0.9441 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0071 0.1715 1
Onchocerca volvulus 0.0023 0.0461 0.8644
Echinococcus granulosus lamin dm0 0.0023 0.0461 0.069
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0365 0.9441 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0229 0.0227
Loa Loa (eye worm) doublecortin family protein 0.0016 0.0271 0.027
Entamoeba histolytica acyl-coA synthetase, putative 0.0019 0.0356 0.2267
Brugia malayi NC domain containing protein 0.0026 0.0533 0.0531
Brugia malayi AMP-binding enzyme family protein 0.0019 0.0356 0.0354
Trypanosoma brucei hypothetical protein 0.0365 0.9441 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0365 0.9441 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0071 0.1715 0.2615
Plasmodium falciparum histone acetyltransferase GCN5 0.0065 0.1569 0.2393
Loa Loa (eye worm) acetyltransferase 0.023 0.5896 0.5895
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0014 0.0229 0.0347
Echinococcus multilocularis lipoxygenase domain containing protein 0.0016 0.0271 0.0405
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0255 0.6557 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0014 0.0229 0.0347
Loa Loa (eye worm) hypothetical protein 0.0016 0.0271 0.027
Loa Loa (eye worm) hypothetical protein 0.0014 0.0229 0.0227
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0006 0.0002 0.0011
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0461 0.0459
Loa Loa (eye worm) hypothetical protein 0.0014 0.0229 0.0227
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0356 0.054
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0461 0.0459
Mycobacterium ulcerans acyl-CoA synthetase 0.0019 0.0356 0.054
Entamoeba histolytica acyl-CoA synthetase, putative 0.0019 0.0356 0.2267
Schistosoma mansoni lipoxygenase 0.0016 0.0271 0.0405
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0019 0.0356 1
Brugia malayi acetyltransferase, GNAT family protein 0.023 0.5896 0.5895
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0006 0.0002 0.0012
Onchocerca volvulus 0.0016 0.0271 0.5074
Mycobacterium ulcerans hypothetical protein 0.0019 0.0356 0.054
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0255 0.6557 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0255 0.6557 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0255 0.6557 1
Schistosoma mansoni intermediate filament proteins 0.0023 0.0461 0.069
Leishmania major 4-coumarate:coa ligase-like protein 0.0019 0.0356 0.0375
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0365 0.9441 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0136 0.0134
Entamoeba histolytica fatty acid elongase, putative 0.0033 0.0725 0.4621
Loa Loa (eye worm) hypothetical protein 0.0026 0.0533 0.0531
Plasmodium vivax acetyl-CoA synthetase, putative 0.0006 0.0002 0.0003
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0365 0.9441 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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