Detailed information for compound 2075968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.394 | Formula: C18H22F3N5O4
  • H donors: 1 H acceptors: 6 LogP: 0.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.CCOCC1CN(Cc2c1n(CC)nc2)C(=O)c1ccnnc1
  • InChi: 1S/C16H21N5O2.C2HF3O2/c1-3-21-15-13(8-19-21)9-20(10-14(15)11-23-4-2)16(22)12-5-6-17-18-7-12;3-2(4,5)1(6)7/h5-8,14H,3-4,9-11H2,1-2H3;(H,6,7)
  • InChiKey: GWSJGVAOKPKQLR-UHFFFAOYSA-N  

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
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0135 0.2016 1
Echinococcus multilocularis geminin 0.0169 0.2654 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.069 0.2132
Schistosoma mansoni hypothetical protein 0.0169 0.2654 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Giardia lamblia Kinase, PLK 0.0094 0.125 0.5
Schistosoma mansoni alpha-glucosidase 0.014 0.2107 0.7808
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Trypanosoma brucei polo-like protein kinase 0.0094 0.125 0.5876
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.037 0.643 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2016 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0135 0.2016 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.2532 0.951
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0383 0.3066
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.125 0.4374
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.037 0.643 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2016 1
Schistosoma mansoni alpha-glucosidase 0.014 0.2107 0.7808
Onchocerca volvulus 0.0094 0.1245 0.9966
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.125 0.6199
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0383 0.3066
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.125 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0158 0.0158
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0561 1 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0158 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.2532 0.951
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2016 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.125 0.5876
Trypanosoma brucei calpain-like protein, putative 0.0135 0.2016 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.2532 0.2532
Schistosoma mansoni kinase 0.0048 0.038 0.0889
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Schistosoma mansoni lipoxygenase 0.0064 0.069 0.2132
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0158 0.1262
Trypanosoma brucei hypothetical protein 0.0135 0.2016 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.125 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.069 0.2132
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0158 0.0782
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0356 0.1819
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0383 0.3066
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.037 0.643 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.125 0.4374
Trypanosoma brucei calpain, putative 0.0135 0.2016 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.037 0.643 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.125 0.4374
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.037 0.643 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.037 0.643 1
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0383 0.3066
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.125 0.125
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0356 0.1819
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.2532 0.2532
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2016 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.125 0.5876
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0383 0.3066
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Echinococcus granulosus geminin 0.0169 0.2654 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2016 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.125 1
Schistosoma mansoni hypothetical protein 0.0169 0.2654 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0158 0.1262
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.125 0.125
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.2532 0.951
Chlamydia trachomatis oxoacyl-ACP synthase III 0.037 0.643 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2016 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.037 0.643 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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