Detailed information for compound 201401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.7 | Formula: C28H48F2N4O8
  • H donors: 4 H acceptors: 6 LogP: 4.7 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)[C@H](C(CC)C)NC(=O)[C@H](C(C)C)NC(=O)C(C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C)(F)F
  • InChi: 1S/C28H48F2N4O8/c1-12-16(7)20(24(38)41-13-2)32-23(37)18(14(3)4)33-25(39)28(29,30)21(35)17(8)31-22(36)19(15(5)6)34-26(40)42-27(9,10)11/h14-20H,12-13H2,1-11H3,(H,31,36)(H,32,37)(H,33,39)(H,34,40)/t16?,17-,18-,19-,20-/m0/s1
  • InChiKey: IWMWNQIDCNIRCU-SAADTMEZSA-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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.125 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0182 0.4358
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0182 0.1126
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0182 0.1126
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0389 0.3729
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0548 0.3391
Onchocerca volvulus 0.0233 0.2639 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0389 0.3729
Loa Loa (eye worm) hypothetical protein 0.0845 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0548 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0548 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0182 0.016
Plasmodium vivax glutathione reductase, putative 0.0047 0.0389 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1043 0.6451
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0022 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0548 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1043 0.6451
Toxoplasma gondii melibiase subfamily protein 0.0101 0.1043 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0182 0.1746
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0182 0.1126
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1043 0.6451
Loa Loa (eye worm) glutathione reductase 0.0047 0.0389 0.0389
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.125 1
Plasmodium falciparum glutathione reductase 0.0047 0.0389 1
Mycobacterium tuberculosis Probable reductase 0.0106 0.1107 0.8837
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0548 0.3391
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0022 0.0138
Toxoplasma gondii thioredoxin reductase 0.0047 0.0389 0.3591
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0022 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0638 0.3948
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.125 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0182 0.1746
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0638 0.3948
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0182 0.1565
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.0638 0.2355
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0022 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.1107 0.8837
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0101 0.1043 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.0389 1
Brugia malayi hypothetical protein 0.012 0.1272 0.1252
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.1107 0.8837
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.1107 0.8837
Echinococcus granulosus nuclear factor of activated T cells 5 0.0073 0.0701 0.6726
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.2296 0.2296
Leishmania major trypanothione reductase 0.0047 0.0389 0.697
Loa Loa (eye worm) hypothetical protein 0.0845 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0313 0.359 0.359
Treponema pallidum NADH oxidase 0.0016 0.0022 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0389 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0182 0.1746
Brugia malayi Melibiase family protein 0.0067 0.0638 0.0617
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0845 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0548 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0101 0.1043 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0548 0.5257
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0022 0.0215
Brugia malayi glutathione reductase 0.0047 0.0389 0.0367
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2637 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0548 0.5153
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0548 0.5257
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0182 0.1126
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0073 0.0701 0.6726
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.125 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.1107 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0022 0.0215
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.1043 0.6451
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0548 0.4283
Brugia malayi Thioredoxin reductase 0.0047 0.0389 0.0367
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0022 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0638 0.0638
Trypanosoma brucei trypanothione reductase 0.0047 0.0389 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0169 0.1621
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0389 0.0389
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.1107 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0389 0.2985
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0101 0.1043 1
Brugia malayi Pre-SET motif family protein 0.0205 0.2296 0.2279
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0389 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9 uM Concentration required for 50% inhibition of Amyloid beta protein production in Amyloid precursor protein(APP)-transfected Chinese hamster ovary(CHO) cells ChEMBL. 10978191

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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