Detailed information for compound 2075881

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.43 | Formula: C20H24F3N5O5
  • H donors: 2 H acceptors: 5 LogP: -1.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.O=C(c1ccccn1)N1CCOC2(C1)COCCN(C2)Cc1n[nH]cc1
  • InChi: 1S/C18H23N5O3.C2HF3O2/c24-17(16-3-1-2-5-19-16)23-8-10-26-18(13-23)12-22(7-9-25-14-18)11-15-4-6-20-21-15;3-2(4,5)1(6)7/h1-6H,7-14H2,(H,20,21);(H,6,7)
  • InChiKey: OHUYTPRIEZTSQS-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
Loa Loa (eye worm) dihydrofolate reductase 0.0353 0.7403 0.9356
Schistosoma mansoni hypothetical protein 0.0098 0.1732 0.21
Schistosoma mansoni lipoxygenase 0.0032 0.027 0.0328
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0089 0.1545 0.1952
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0021 0.0033 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0733 0.0888
Echinococcus multilocularis microtubule associated protein 2 0.0391 0.8251 0.8251
Toxoplasma gondii melibiase subfamily protein 0.0059 0.0878 0.3433
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0059 0.0878 0.1064
Schistosoma mansoni glutaminase 0.0158 0.3065 0.3714
Onchocerca volvulus Huntingtin homolog 0.0071 0.1137 0.1556
Schistosoma mansoni hypothetical protein 0.0098 0.1732 0.21
Loa Loa (eye worm) hypothetical protein 0.0184 0.3641 0.4602
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0021 0.0033 0.0129
Brugia malayi Sodium Bile acid symporter family protein 0.0184 0.3641 0.4602
Schistosoma mansoni sodium-bile acid cotransporter 0.0109 0.1986 0.2407
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0733 0.0888
Loa Loa (eye worm) hypothetical protein 0.004 0.0439 0.0555
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0733 0.0888
Schistosoma mansoni inositol monophosphatase 0.0021 0.0033 0.004
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0318 0.0386
Schistosoma mansoni sodium-bile acid cotransporter related 0.0184 0.3641 0.4413
Trichomonas vaginalis inositol monophosphatase, putative 0.0021 0.0033 0.0059
Onchocerca volvulus Huntingtin homolog 0.0071 0.1137 0.1556
Echinococcus granulosus lysosomal alpha glucosidase 0.0089 0.1545 0.1872
Echinococcus granulosus dihydrofolate reductase 0.0353 0.7403 0.8972
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0022 0.005 0.005
Echinococcus granulosus leukotriene A 4 hydrolase 0.0194 0.3871 0.4692
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0029 0.0199 0.0251
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0353 0.7403 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0184 0.3641 0.3641
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0135 0.2558 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0032 0.027 0.0328
Mycobacterium ulcerans glutaminase 0.0158 0.3065 0.4114
Brugia malayi glutaminase DH11.1 0.0158 0.3065 0.3873
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.004 0.0439 0.0532
Echinococcus granulosus sodium bile acid cotransporter 0.0184 0.3641 0.4413
Brugia malayi Glycosyl hydrolases family 31 protein 0.0089 0.1545 0.1952
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0733 0.0733
Schistosoma mansoni dihydrofolate reductase 0.0353 0.7403 0.8972
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0194 0.3871 0.4892
Brugia malayi Angiotensin-converting enzyme family protein 0.0376 0.7913 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0184 0.3641 0.3641
Entamoeba histolytica hypothetical protein 0.0022 0.005 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0029 0.0199 0.0251
Echinococcus granulosus microtubule associated protein 2 0.0391 0.8251 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0059 0.0878 0.1064
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.004 0.0439 0.0532
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0318 0.1244
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0733 0.0926
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0733 0.0733
Loa Loa (eye worm) glutaminase 0.0158 0.3065 0.3873
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0135 0.2558 1
Brugia malayi Dihydrofolate reductase 0.0353 0.7403 0.9356
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0059 0.0878 0.1064
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0376 0.7913 1
Schistosoma mansoni microtubule-associated protein tau 0.0391 0.8251 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0089 0.1545 0.1545
Schistosoma mansoni transcription factor LCR-F1 0.0022 0.005 0.0061
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0059 0.0878 0.1064
Loa Loa (eye worm) hypothetical protein 0.0034 0.0318 0.0402
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0022 0.005 0.0061
Loa Loa (eye worm) inositol-1 0.0021 0.0033 0.0042
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0353 0.7403 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0199 0.0251
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0135 0.2558 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0733 0.0888
Onchocerca volvulus 0.0271 0.558 1
Loa Loa (eye worm) glutaminase 2 0.0158 0.3065 0.3873
Loa Loa (eye worm) hypothetical protein 0.0071 0.1137 0.1437
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0021 0.0033 0.0129
Brugia malayi Pre-SET motif family protein 0.0238 0.4849 0.6129
Brugia malayi hypothetical protein 0.0089 0.1542 0.1948
Echinococcus multilocularis geminin 0.0098 0.1732 0.1732
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.029 0.0352
Echinococcus granulosus sodium bile acid cotransporter 0.0184 0.3641 0.4413
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0318 0.0386
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0021 0.0033 0.6566
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0194 0.3871 0.3871
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0318 0.0386
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0318 0.0318
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0059 0.0878 0.0878
Entamoeba histolytica hypothetical protein 0.0022 0.005 1
Brugia malayi Melibiase family protein 0.004 0.0439 0.0555
Trichomonas vaginalis set domain proteins, putative 0.0271 0.558 1
Brugia malayi hypothetical protein 0.0022 0.005 0.0064
Entamoeba histolytica hypothetical protein 0.0022 0.005 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0318 0.0402
Echinococcus granulosus inositol monophosphatase 1 0.0021 0.0033 0.004
Schistosoma mansoni hypothetical protein 0.0022 0.005 0.0061
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0318 0.0386
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0353 0.7403 1
Echinococcus granulosus sodium bile acid cotransporter 0.0184 0.3641 0.4413
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.004 0.0439 0.0786
Schistosoma mansoni alpha-glucosidase 0.0077 0.1268 0.1537
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0318 0.0318
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0032 0.027 0.027
Echinococcus granulosus geminin 0.0098 0.1732 0.21
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0021 0.0033 0.0059
Entamoeba histolytica hypothetical protein 0.0022 0.005 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0021 0.0033 0.0129
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0021 0.0033 0.0129
Schistosoma mansoni inositol monophosphatase 0.0021 0.0033 0.004
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0135 0.2558 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0194 0.3871 0.4692
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0135 0.2558 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0059 0.0878 0.0878
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0733 0.0888
Echinococcus multilocularis dihydrofolate reductase 0.0353 0.7403 0.7403
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0733 0.0926
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0318 0.0386
Brugia malayi Calcitonin receptor-like protein seb-1 0.0029 0.0199 0.0251
Chlamydia trachomatis dihydrofolate reductase 0.0353 0.7403 0.5
Brugia malayi dihydrofolate reductase family protein 0.0353 0.7403 0.9356
Echinococcus multilocularis lysosomal alpha glucosidase 0.0089 0.1545 0.1545
Onchocerca volvulus 0.0184 0.3641 0.6315
Schistosoma mansoni sodium-bile acid cotransporter related 0.0074 0.1215 0.1472
Trichomonas vaginalis glutaminase, putative 0.0158 0.3065 0.5492
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.4849 0.6129
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0021 0.0033 0.0059
Brugia malayi hypothetical protein 0.0071 0.1137 0.1437
Brugia malayi Inositol-1 0.0021 0.0033 0.0042
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0059 0.0878 0.1064
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0021 0.0033 0.0129
Schistosoma mansoni alpha-glucosidase 0.0077 0.1268 0.1537
Loa Loa (eye worm) hypothetical protein 0.0071 0.1137 0.1437
Echinococcus multilocularis sodium bile acid cotransporter 0.0184 0.3641 0.3641
Onchocerca volvulus 0.0052 0.0708 0.074
Echinococcus multilocularis inositol monophosphatase 1 0.0021 0.0033 0.0033
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0135 0.2558 0.5

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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