Detailed information for compound 55874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.485 | Formula: C24H25N5O6--
  • H donors: 3 H acceptors: 8 LogP: 3.74 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCC(=O)[O-])Cc1ccc2c(c1)c(O)nc(n2)N
  • InChi: 1S/C24H27N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h3-8,12,19H,2,9-11,13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/p-2
  • InChiKey: WFTUVZIOVCJWQV-UHFFFAOYSA-L  

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
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0195 0.4093 0.363
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0374 0.8999 0.8999
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0374 0.8999 1
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Echinococcus multilocularis thymidylate synthase 0.0195 0.4093 0.4093
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0374 0.8999 0.8999
Loa Loa (eye worm) hypothetical protein 0.041 1 1
Brugia malayi thymidylate synthase 0.0195 0.4093 0.4093
Echinococcus granulosus geminin 0.0176 0.3584 0.3584
Trypanosoma cruzi GMP reductase 0.0374 0.8999 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0372 0.0372
Trypanosoma cruzi GMP reductase 0.0374 0.8999 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0195 0.4093 0.1199
Trichomonas vaginalis glucosylceramidase, putative 0.0268 0.6112 1
Mycobacterium ulcerans thymidylate synthase 0.0195 0.4093 0.1199
Echinococcus multilocularis muscleblind protein 1 0.0176 0.3591 0.3591
Schistosoma mansoni hypothetical protein 0.0176 0.3584 0.3584
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0374 0.8999 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0374 0.8999 1
Schistosoma mansoni hypothetical protein 0.0176 0.3584 0.3584
Loa Loa (eye worm) hypothetical protein 0.0176 0.3591 0.3591
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0195 0.4093 0.363
Loa Loa (eye worm) hypothetical protein 0.0176 0.3591 0.3591
Echinococcus granulosus muscleblind protein 0.0176 0.3591 0.3591
Trichomonas vaginalis glucosylceramidase, putative 0.0268 0.6112 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0372 0.0372
Onchocerca volvulus Putative GMP reductase 0.0161 0.3172 0.7751
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0374 0.8999 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0364 0.8747 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0374 0.8999 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0268 0.6112 0.6112
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Trichomonas vaginalis glucosylceramidase, putative 0.0268 0.6112 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.4093 0.4549
Brugia malayi hypothetical protein 0.0093 0.1297 0.1297
Brugia malayi Muscleblind-like protein 0.0176 0.3591 0.3591
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0372 0.0372
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0374 0.8999 0.8999
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0203 0.4335 0.1633
Onchocerca volvulus 0.0195 0.4093 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0203 0.4335 0.3944
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Trichomonas vaginalis glucosylceramidase, putative 0.0268 0.6112 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0161 0.3172 0.3172
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Echinococcus granulosus thymidylate synthase 0.0195 0.4093 0.4093
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0372 0.0372
Echinococcus granulosus high affinity choline transporter 1 0.041 1 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0364 0.8747 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.5308 0.5208
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Echinococcus multilocularis high affinity choline transporter 1 0.041 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3584 0.4749
Loa Loa (eye worm) IMP dehydrogenase 1 0.0374 0.8999 0.8999
Schistosoma mansoni high-affinity choline transporter 0.041 1 1
Loa Loa (eye worm) GMP reductase 0.0161 0.3172 0.3172
Trichomonas vaginalis glucosylceramidase, putative 0.0186 0.3843 0.5289
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0374 0.8999 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0374 0.8999 1
Trichomonas vaginalis glucosylceramidase, putative 0.0268 0.6112 1
Trypanosoma brucei GMP reductase 0.0374 0.8999 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0364 0.8747 0.9548
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0374 0.8999 0.8999
Onchocerca volvulus Glucosylceramidase homolog 0.0176 0.3584 0.8755
Leishmania major inosine-5-monophosphate dehydrogenase 0.0374 0.8999 1
Echinococcus multilocularis geminin 0.0176 0.3584 0.3584
Trichomonas vaginalis glucosylceramidase, putative 0.0268 0.6112 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0161 0.3172 0.3172
Echinococcus multilocularis muscleblind protein 0.0176 0.3591 0.3591
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.4093 0.4093
Loa Loa (eye worm) thymidylate synthase 0.0195 0.4093 0.4093
Brugia malayi GMP reductase 0.0161 0.3172 0.3172
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0374 0.8999 1
Trichomonas vaginalis glucosylceramidase, putative 0.0186 0.3843 0.5289
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0268 0.6112 0.6112
Toxoplasma gondii IMP dehydrogenas 0.0374 0.8999 1
Leishmania major guanosine monophosphate reductase 0.0374 0.8999 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.068 uM Compound was tested in vitro for the inhibition of human thymidylate synthase (TS) ChEMBL. 1578484

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

1 literature reference was collected for this gene.

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