Detailed information for compound 60479

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.448 | Formula: C22H23N5O6
  • H donors: 4 H acceptors: 7 LogP: 0.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cn1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C
  • InChi: 1S/C22H23N5O6/c1-12-24-16-5-3-13(9-15(16)20(30)25-12)11-27(2)14-4-6-17(23-10-14)21(31)26-18(22(32)33)7-8-19(28)29/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,26,31)(H,28,29)(H,32,33)(H,24,25,30)/t18-/m0/s1
  • InChiKey: ALIVLIRXIXMMMU-SFHVURJKSA-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
Mus musculus thymidylate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Echinococcus granulosus thymidylate synthase 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
Schistosoma mansoni bifunctional 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
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi 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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
Cryptosporidium parvum dihydrofolate reductase-thymidylate 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
Trypanosoma brucei 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
Mycobacterium ulcerans thymidylate synthase 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
Leishmania major dihydrofolate reductase-thymidylate synthase 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
Cryptosporidium hominis chain A, crystal structure of Dhfr 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
Schistosoma japonicum hypothetical protein 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
Plasmodium yoelii thymidylate synthase, putative 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 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
Onchocerca volvulus 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
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase 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
Plasmodium falciparum methionine aminopeptidase 2 0.049 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0188 0.2723 0.2723
Trypanosoma brucei methionine aminopeptidase 2, putative 0.049 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.049 1 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.049 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0188 0.2723 0.2723
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.2649 0.1076
Echinococcus multilocularis sodium channel protein 0.0464 0.9382 0.9382
Loa Loa (eye worm) hypothetical protein 0.0167 0.2217 0.2217
Leishmania major methionine aminopeptidase 2, putative 0.049 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0188 0.2723 0.2723
Loa Loa (eye worm) initiation factor 2-associated protein 0.049 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0389 0.7573 0.7573
Schistosoma mansoni voltage-gated potassium channel 0.0203 0.3076 0.3076
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.049 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0188 0.2723 0.2723
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.049 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.049 1 1
Brugia malayi hypothetical protein 0.0185 0.2649 0.2649
Echinococcus granulosus thymidylate synthase 0.0389 0.7573 0.7573
Echinococcus multilocularis thymidylate synthase 0.0389 0.7573 0.7573
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0464 0.9382 0.9382
Loa Loa (eye worm) thymidylate synthase 0.0389 0.7573 0.7573
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.049 1 1
Mycobacterium ulcerans thymidylate synthase 0.0389 0.7573 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.049 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0389 0.7573 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.049 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.049 1 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.049 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.049 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.049 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.049 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0203 0.3076 0.3076
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0464 0.9382 0.7454
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0389 0.7573 0.6699
Giardia lamblia Methionine aminopeptidase 0.049 1 0.5
Echinococcus granulosus sodium channel protein 0.0464 0.9382 0.9382
Brugia malayi thymidylate synthase 0.0389 0.7573 0.7573
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.049 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0389 0.7573 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.46 Inhibition of thymidylate synthase ChEMBL. 20153089
IC50 (functional) = 0.16 uM In vitro inhibition of L1210 cell growth in culture. ChEMBL. 2033585
IC50 (functional) = 0.16 uM In vitro inhibition of L1210 cell growth in culture. ChEMBL. 2033585
IC50 (binding) = 0.35 uM In vitro inhibition of partially purified L1210 thymidylate synthase (TS). ChEMBL. 2033585
IC50 (binding) = 0.35 uM In vitro inhibition of partially purified L1210 thymidylate synthase (TS). ChEMBL. 2033585

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2033585

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.