Detailed information for compound 2076685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.459 | Formula: C21H27F3N4O4
  • H donors: 1 H acceptors: 4 LogP: 0.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.COCC1CN(Cc2ccc(cc2)OC)Cc2c1n(nn2)CC1CC1
  • InChi: 1S/C19H26N4O2.C2HF3O2/c1-24-13-16-11-22(9-14-5-7-17(25-2)8-6-14)12-18-19(16)23(21-20-18)10-15-3-4-15;3-2(4,5)1(6)7/h5-8,15-16H,3-4,9-13H2,1-2H3;(H,6,7)
  • InChiKey: KVVDAKZAOSZWOQ-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
Echinococcus multilocularis amino acid permease 0.011 0.5201 0.8521
Echinococcus granulosus intermediate filament protein 0.0023 0.0644 0.1023
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0772 0.1002
Loa Loa (eye worm) hypothetical protein 0.0127 0.61 0.6997
Brugia malayi Amino acid permease family protein 0.011 0.5201 0.5925
Schistosoma mansoni cationic amino acid transporter 0.011 0.5201 0.8394
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0.0172 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0025 0.0772 0.4358
Schistosoma mansoni lamin 0.0023 0.0644 0.0787
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.1549 0.2513
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0092 0.425 0.8837
Onchocerca volvulus 0.011 0.5201 0.4871
Echinococcus granulosus yl amino acid transporter 2 0.011 0.5201 0.8521
Echinococcus granulosus 5'partial|cationic amino acid transporter 0.0102 0.4767 0.7807
Loa Loa (eye worm) hypothetical protein 0.0127 0.61 0.6997
Schistosoma mansoni cationic amino acid transporter 0.011 0.5201 0.8394
Brugia malayi Thioredoxin reductase 0.004 0.1549 0.1696
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0644 0.0739
Echinococcus multilocularis Large neutral amino acids transporter small 0.011 0.5201 0.8521
Echinococcus multilocularis cationic amino acid transporter 0.011 0.5201 0.8521
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0.0172 0.5
Echinococcus multilocularis lamin 0.0023 0.0644 0.1023
Loa Loa (eye worm) thioredoxin reductase 0.004 0.1549 0.1777
Loa Loa (eye worm) hypothetical protein 0.0011 0.0022 0.0025
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0014 0.0172 0.0247
Schistosoma mansoni cationic amino acid transporter 0.011 0.5201 0.8394
Trypanosoma brucei trypanothione reductase 0.004 0.1549 1
Schistosoma mansoni lamin 0.0023 0.0644 0.0787
Echinococcus multilocularis cationic amino acid transporter 0.011 0.5201 0.8521
Loa Loa (eye worm) amino acid permease 0.011 0.5201 0.5965
Echinococcus granulosus amino acids transporter 0.011 0.5201 0.8521
Brugia malayi Pre-SET motif family protein 0.0177 0.8718 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0014 0.0172 0.5
Schistosoma mansoni intermediate filament proteins 0.0023 0.0644 0.0787
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0092 0.425 0.8837
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0644 0.0646
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0014 0.0172 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0092 0.425 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0014 0.0172 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0772 0.0886
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0014 0.0172 0.01
Plasmodium falciparum thioredoxin reductase 0.004 0.1549 1
Schistosoma mansoni cationic amino acid transporter 0.011 0.5201 0.8394
Echinococcus granulosus cationic amino acid transporter 0.0102 0.4767 0.7807
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0102 0.4786 1
Brugia malayi intermediate filament protein 0.0023 0.0644 0.0646
Plasmodium falciparum glutathione reductase 0.004 0.1549 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0177 0.8718 1
Echinococcus granulosus Large neutral amino acids transporter small 0.011 0.5201 0.8521
Echinococcus multilocularis cationic amino acid transporter 0.0102 0.4767 0.7807
Echinococcus granulosus cationic amino acid transporter 0.011 0.5201 0.8521
Entamoeba histolytica amino acid permease, putative 0.011 0.5201 0.5
Brugia malayi glutathione reductase 0.004 0.1549 0.1696
Echinococcus granulosus lamin dm0 0.0023 0.0644 0.1023
Loa Loa (eye worm) glutathione reductase 0.004 0.1549 0.1777
Plasmodium vivax glutathione reductase, putative 0.004 0.1549 1
Echinococcus multilocularis y+l amino acid transporter 2 0.011 0.5201 0.8521
Brugia malayi Amino acid permease family protein 0.011 0.5201 0.5925
Loa Loa (eye worm) hypothetical protein 0.0023 0.0644 0.0739
Echinococcus multilocularis amino acids transporter 0.011 0.5201 0.8521
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0012 0.0086 0.0098
Echinococcus granulosus lamin 0.0023 0.0644 0.1023
Treponema pallidum NADH oxidase 0.0014 0.0172 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0772 0.1002
Brugia malayi Muscleblind-like protein 0.0127 0.61 0.6967
Mycobacterium tuberculosis Probable reductase 0.0092 0.425 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.004 0.1549 0.2985
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0772 0.1002
Leishmania major trypanothione reductase 0.004 0.1549 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0092 0.425 0.8837
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0644 0.0739
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0025 0.0772 0.1235
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0102 0.4786 1
Trichomonas vaginalis set domain proteins, putative 0.0201 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0622 0.0713
Echinococcus multilocularis lamin dm0 0.0023 0.0644 0.1023
Echinococcus multilocularis musashi 0.0023 0.0644 0.1023
Echinococcus multilocularis muscleblind protein 1 0.0127 0.61 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0025 0.0772 0.1235
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0102 0.4786 1
Onchocerca volvulus 0.0025 0.0772 0.0137
Echinococcus multilocularis muscleblind protein 0.0127 0.61 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0092 0.425 0.8837
Giardia lamblia NADH oxidase lateral transfer candidate 0.0014 0.0172 0.5
Echinococcus multilocularis cationic amino acid transporter 0.011 0.5201 0.8521
Toxoplasma gondii thioredoxin reductase 0.004 0.1549 1
Echinococcus granulosus muscleblind protein 0.0127 0.61 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0102 0.4786 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0025 0.0772 0.1002
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0014 0.0172 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.1549 0.2513
Trypanosoma cruzi trypanothione reductase, putative 0.004 0.1549 1
Loa Loa (eye worm) amino acid permease 0.011 0.5201 0.5965
Echinococcus multilocularis Large neutral amino acids transporter small 0.011 0.5201 0.8521
Plasmodium vivax thioredoxin reductase, putative 0.004 0.1549 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0024 0.0724 0.1154
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0014 0.0172 0.0247
Plasmodium vivax SET domain protein, putative 0.0025 0.0772 0.4358
Echinococcus granulosus histone lysine methyltransferase setb 0.0025 0.0772 0.1235
Brugia malayi Pre-SET motif family protein 0.0025 0.0772 0.0795

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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