Detailed information for compound 1133331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.501 | Formula: C24H27N5O6
  • H donors: 5 H acceptors: 8 LogP: 2.44 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)
  • InChiKey: WFTUVZIOVCJWQV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidylate synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385

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

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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