Detailed information for compound 935574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.596 | Formula: C25H40N2O4
  • H donors: 1 H acceptors: 1 LogP: 3.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCC[C@H]1N(Cc2cc(OC)c(c(c2)OC)OC)C[C@@H]2[C@H]3[C@@H]1CCCN3CCC2
  • InChi: 1S/C25H40N2O4/c1-29-22-14-18(15-23(30-2)25(22)31-3)16-27-17-19-8-6-11-26-12-7-9-20(24(19)26)21(27)10-4-5-13-28/h14-15,19-21,24,28H,4-13,16-17H2,1-3H3/t19-,20-,21-,24+/m1/s1
  • InChiKey: RDMHFYBQYAVRJO-CTVDGRRTSA-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
Plasmodium falciparum serine/threonine protein kinase, putative 0.0192 0.0381 0.0283
Plasmodium falciparum glutathione reductase 0.0213 0.0842 0.0747
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0192 0.0381 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0213 0.0842 0.0747
Giardia lamblia NADH oxidase lateral transfer candidate 0.0213 0.0842 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0192 0.0381 0.0283
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.018 0.0102 0.0102
Loa Loa (eye worm) thioredoxin reductase 0.0613 1 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0192 0.0381 1
Loa Loa (eye worm) AUR protein kinase 0.0192 0.0381 0.0381
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0213 0.0842 0.0747
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0213 0.0842 0.5
Brugia malayi Thioredoxin reductase 0.0613 1 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0192 0.0381 0.0283
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0192 0.0381 1
Trichomonas vaginalis glutathione reductase, putative 0.0213 0.0842 1
Brugia malayi serine/threonine-protein kinase 6 0.0192 0.0381 0.0283
Toxoplasma gondii thioredoxin reductase 0.0613 1 1
Trypanosoma brucei trypanothione reductase 0.0613 1 1
Leishmania major protein kinase, putative 0.0192 0.0381 0.0283
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0213 0.0842 0.0747
Echinococcus granulosus thioredoxin glutathione reductase 0.0613 1 1
Plasmodium falciparum thioredoxin reductase 0.0213 0.0842 0.0747
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.018 0.0102 0.0102
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0213 0.0842 0.0747
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0213 0.0842 0.0747
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0213 0.0842 0.0747
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0213 0.0842 0.0747
Trichomonas vaginalis mercuric reductase, putative 0.0213 0.0842 1
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.0381 0.0283
Plasmodium vivax thioredoxin reductase, putative 0.0613 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0213 0.0842 0.0747
Echinococcus multilocularis thioredoxin glutathione reductase 0.0613 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0613 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Trichomonas vaginalis AGC family protein kinase 0.0192 0.0381 0.378
Entamoeba histolytica protein kinase , putative 0.0192 0.0381 1
Entamoeba histolytica protein kinase, putative 0.0192 0.0381 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Trypanosoma brucei aurora B kinase 0.0192 0.0381 0.0283
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0213 0.0842 0.0747
Entamoeba histolytica protein kinase, putative 0.0192 0.0381 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0213 0.0842 0.5
Plasmodium falciparum glutathione reductase 0.0613 1 1
Schistosoma mansoni protein kinase 0.0192 0.0381 0.0283
Giardia lamblia Aurora kinase 0.0192 0.0381 0.378
Entamoeba histolytica protein kinase domain containing protein 0.0192 0.0381 1
Trichomonas vaginalis AGC family protein kinase 0.0192 0.0381 0.378
Trichomonas vaginalis AGC family protein kinase 0.0192 0.0381 0.378
Plasmodium falciparum thioredoxin reductase 0.0613 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0213 0.0842 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0192 0.0381 0.0283
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Loa Loa (eye worm) AUR protein kinase 0.0192 0.0381 0.0381
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Trypanosoma cruzi trypanothione reductase, putative 0.0213 0.0842 0.0747
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0213 0.0842 0.5
Plasmodium vivax glutathione reductase, putative 0.0613 1 1
Treponema pallidum NADH oxidase 0.0213 0.0842 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0613 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0213 0.0842 0.0747
Loa Loa (eye worm) AUR protein kinase 0.0192 0.0381 0.0381
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0213 0.0842 0.0747
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0213 0.0842 0.0747
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0213 0.0842 0.0747
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0213 0.0842 0.0747
Loa Loa (eye worm) glutathione reductase 0.0613 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0213 0.0842 0.0747
Toxoplasma gondii aurora kinase 0.0192 0.0381 0.0283
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0213 0.0842 0.0747
Trichomonas vaginalis AGC family protein kinase 0.0192 0.0381 0.378
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0213 0.0842 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0213 0.0842 0.0747
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.018 0.0102 0.0102
Brugia malayi serine/threonine protein kinase 6 0.0192 0.0381 0.0283
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0213 0.0842 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0213 0.0842 0.5
Brugia malayi serine/threonine kinase 12 0.0192 0.0381 0.0283
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0192 0.0381 0.0283
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0213 0.0842 0.0747
Leishmania major trypanothione reductase 0.0613 1 1
Echinococcus granulosus aurora kinase A 0.0192 0.0381 0.0283
Toxoplasma gondii NADPH-glutathione reductase 0.0213 0.0842 0.0747
Echinococcus multilocularis aurora kinase A 0.0192 0.0381 0.0283

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 40 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 25408835

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

Bibliographic References

No literature references available for this target.

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