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

Hover on a compound node to display the structore

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

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.
 
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.

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