Detailed information for compound 22594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.534 | Formula: C24H32F3N5O10
  • H donors: 7 H acceptors: 8 LogP: -3.96 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]([C@H]1O[C@H]([C@@H](C1)O)n1ccc(=O)[nH]c1=O)CNCCc1ccncc1
  • InChi: 1S/C22H31N5O8.C2HF3O2/c23-10-15-18(30)19(31)21(34-15)35-16(11-25-7-3-12-1-5-24-6-2-12)14-9-13(28)20(33-14)27-8-4-17(29)26-22(27)32;3-2(4,5)1(6)7/h1-2,4-6,8,13-16,18-21,25,28,30-31H,3,7,9-11,23H2,(H,26,29,32);(H,6,7)/t13-,14+,15-,16+,18-,19-,20-,21+;/m1./s1
  • InChiKey: QWMBCWLSCJFEOK-KLMPAZRXSA-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) hypothetical protein 0.0015 0.0109 0.0084
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.0351 0.0577
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0015 0.0109 0.0086
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.0351 0.0577
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Brugia malayi nuclear receptor RXR 0.0017 0.0135 0.0113
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0134 0.5
Brugia malayi hypothetical protein 0.0015 0.0109 0.0086
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0015 0.0109 0.0178
Echinococcus granulosus GPCR family 2 0.0032 0.0358 0.0588
Echinococcus multilocularis cpg binding protein 0.0031 0.0352 0.0578
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.0351 0.0577
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0351 0.0335
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.1663 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0015 0.0109 0.0178
Brugia malayi nuclear receptor NHR-88 0.0015 0.0109 0.0086
Loa Loa (eye worm) hypothetical protein 0.0101 0.1365 0.1375
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Schistosoma mansoni nuclear receptor nhr-48 0.0015 0.0109 0.0178
Trypanosoma brucei trypanothione reductase 0.0048 0.059 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0134 0.022
Brugia malayi ecdysteroid receptor 0.0031 0.0351 0.0335
Brugia malayi ecdysone receptor 0.0015 0.0109 0.0086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.0351 0.0334
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0351 0.0577
Loa Loa (eye worm) nuclear hormone receptor 0.0015 0.0109 0.0084
Echinococcus granulosus dnaJ subfamily B 0.0424 0.6088 1
Plasmodium falciparum glutathione reductase 0.0048 0.059 1
Onchocerca volvulus 0.0031 0.0351 0.0245
Schistosoma mansoni hypothetical protein 0.0054 0.0675 0.1109
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0015 0.0109 0.0178
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0358 0.0342
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.0351 0.0577
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0015 0.0109 0.0178
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.1365 0.1377
Schistosoma mansoni hypothetical protein 0.0032 0.0358 0.0588
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0135 0.0113
Onchocerca volvulus 0.003 0.0327 0.0221
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0358 0.0341
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.0351 0.0577
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.0351 0.0335
Echinococcus multilocularis dnaJ subfamily B 0.0424 0.6088 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.0351 0.0577
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.059 0.2985
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0134 0.5
Treponema pallidum NADH oxidase 0.0017 0.0134 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0015 0.0109 0.0086
Brugia malayi glutathione reductase 0.0048 0.059 0.0581
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.007 0.0046
Loa Loa (eye worm) DR-78 0.0015 0.0109 0.0084
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0134 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.0351 0.0245
Loa Loa (eye worm) hypothetical protein 0.0032 0.0358 0.0341
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Schistosoma mansoni zinc finger protein 0.0015 0.0109 0.0178
Brugia malayi conserved hypotetical protein 0.0015 0.0109 0.0086
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.1485 0.8837
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.0351 0.0335
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0351 0.0577
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.0351 0.0334
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Schistosoma mansoni cpg binding protein 0.003 0.0327 0.0537
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0358 0.0588
Brugia malayi tailless protein 0.0015 0.0109 0.0086
Loa Loa (eye worm) hypothetical protein 0.0017 0.0135 0.0111
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0134 0.5
Loa Loa (eye worm) glutathione reductase 0.0048 0.059 0.0579
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0134 0.5
Schistosoma mansoni hypothetical protein 0.0069 0.0899 0.1476
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0134 0.5
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0351 0.0577
Echinococcus granulosus thyroid hormone receptor alpha 0.0015 0.0109 0.0178
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0027 0.0044
Loa Loa (eye worm) nuclear receptor NHR-67 0.0015 0.0109 0.0084
Brugia malayi nuclear hormone receptor 0.0675 0.9757 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0358 0.0588
Brugia malayi nuclear hormone receptor 0.0031 0.0351 0.0335
Schistosoma mansoni hypothetical protein 0.0424 0.6088 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0017 0.0135 0.0221
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.1485 0.8837
Brugia malayi Nuclear hormone receptor E75 0.0015 0.0109 0.0086
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0135 0.0113
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.1663 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0017 0.0135 0.0221
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.0351 0.0577
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.0351 0.0245
Schistosoma mansoni nuclear hormone receptor 0.0015 0.0109 0.0178
Echinococcus granulosus FTZ F1 alpha 0.0031 0.0351 0.0577
Brugia malayi steroid hormone receptor 0.0031 0.0351 0.0335
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.0351 0.0334
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0815 0.1338
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.0351 0.0577
Brugia malayi hypothetical protein 0.0017 0.0135 0.0113
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0134 0.022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.0351 0.0334
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.1365 0.1375
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.0351 0.0577
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.0351 0.0335
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.0351 0.0577
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Schistosoma mansoni hypothetical protein 0.0032 0.0358 0.0588
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.1485 0.8837
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0358 0.0588
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0351 0.0577
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.059 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0358 0.0342
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.0351 0.0577
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.0351 0.0577
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0351 0.0335
Loa Loa (eye worm) hypothetical protein 0.0069 0.0899 0.0896
Loa Loa (eye worm) hypothetical protein 0.0661 0.9541 0.9777
Brugia malayi nuclear receptor RXR 0.0015 0.0109 0.0086
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0716 1
Brugia malayi Nuclear hormone receptor E75 0.0015 0.0109 0.0086
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.1485 0.8837
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.1365 0.1377
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.0351 0.0335
Schistosoma mansoni nuclear hormone receptor 0.0015 0.0109 0.0178
Echinococcus granulosus Nuclear hormone receptor HR96 0.0015 0.0109 0.0178
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.059 0.097
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.1663 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0351 0.0577
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0351 0.0577
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0015 0.0109 0.0178
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Toxoplasma gondii thioredoxin reductase 0.0048 0.059 0.7841
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0017 0.0135 0.0111
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.0351 0.0335
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.0351 0.0334
Loa Loa (eye worm) hypothetical protein 0.0017 0.0135 0.0111
Echinococcus multilocularis nuclear receptor nhr 48 0.0015 0.0109 0.0178
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0134 0.022
Echinococcus granulosus Nuclear hormone receptor HR96 0.0015 0.0109 0.0178
Schistosoma mansoni nuclear receptor 0.0015 0.0109 0.0178
Brugia malayi hypothetical protein 0.0015 0.0109 0.0086
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.0351 0.0335
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.0351 0.0335
Brugia malayi nuclear hormone receptor family member odr-7 0.0015 0.0109 0.0086
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.0135 0.0221
Schistosoma mansoni hypothetical protein 0.0032 0.0358 0.0588
Echinococcus granulosus nuclear receptor nhr 48 0.0015 0.0109 0.0178
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.0351 0.0577
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0351 0.0335
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Schistosoma mansoni cpg binding protein 0.0031 0.0352 0.0578
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0017 0.0135 0.0221
Brugia malayi nuclear receptor NHR-88 0.0031 0.0351 0.0335
Loa Loa (eye worm) hypothetical protein 0.0017 0.0135 0.0111
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.059 0.0579
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Plasmodium vivax glutathione reductase, putative 0.0048 0.059 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.0351 0.0577
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.059 1
Mycobacterium tuberculosis Probable reductase 0.0109 0.1485 0.8837
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0675 0.9757 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Brugia malayi Thioredoxin reductase 0.0048 0.059 0.0581
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.0351 0.0335
Brugia malayi hypothetical protein 0.0017 0.0135 0.0113
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.0351 0.0577
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.0351 0.0577
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.0109 0.0178
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0015 0.0109 0.0178
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0327 0.0309
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0358 0.0588
Leishmania major trypanothione reductase 0.0048 0.059 1
Brugia malayi nuclear receptor NHR-67 0.0015 0.0109 0.0086
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0351 0.0335
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.0351 0.0577
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.0351 0.0335
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.0351 0.0334
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Loa Loa (eye worm) hypothetical protein 0.0015 0.0109 0.0084
Schistosoma mansoni coup transcription factor 0.0031 0.0351 0.0577
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.1485 0.8837
Echinococcus multilocularis GPCR, family 2 0.0032 0.0358 0.0588
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.0351 0.0577
Loa Loa (eye worm) hypothetical protein 0.0031 0.0351 0.0334
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.0351 0.0334
Schistosoma mansoni cpg binding protein 0.0031 0.0352 0.0578
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.0351 0.0577
Brugia malayi CXXC zinc finger family protein 0.003 0.0327 0.031
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.0351 0.0577
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0027 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.0351 0.0335
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.0351 0.0577
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.059 0.097
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.007 0.0046
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.0351 0.0334
Loa Loa (eye worm) hypothetical protein 0.0017 0.0135 0.0111
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.0351 0.0577
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0899 0.0898
Loa Loa (eye worm) hypothetical protein 0.0017 0.0135 0.0111
Plasmodium falciparum thioredoxin reductase 0.0048 0.059 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0351 0.0335
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0134 0.0112
Echinococcus granulosus cpg binding protein 0.0031 0.0352 0.0578
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0015 0.0109 0.0178
Brugia malayi nuclear hormone receptor family member nhr-6 0.0015 0.0109 0.0086
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0134 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0358 0.0588
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0351 0.0577
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.0109 0.0178
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0134 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0351 0.0335
Schistosoma mansoni nuclear receptor 0.0015 0.0109 0.0178
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0134 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.1663 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 uM Inhibitory activity against Translocase I ChEMBL. 11934590

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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