Detailed information for compound 186222

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.55 | Formula: C28H28FN5O7
  • H donors: 5 H acceptors: 9 LogP: 2.26 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCN(c1ccc(c(c1)F)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)C)Cc1ccc2c(c1)c(O)nc(n2)C
  • InChi: 1S/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/t15-,23-/m1/s1
  • InChiKey: LSTHOLKTMKORNR-IQMFZBJNSA-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
Mus musculus thymidylate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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 japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative 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
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans 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
Trypanosoma brucei 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
Toxoplasma gondii bifunctional dihydrofolate reductase-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
Plasmodium yoelii thymidylate synthase, putative 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
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
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
Onchocerca volvulus 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
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 knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0313 0.0714 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0313 0.0714 1
Echinococcus granulosus neuroligin 0.0313 0.0714 0.0714
Brugia malayi Carboxylesterase family protein 0.0313 0.0714 0.0714
Onchocerca volvulus 0.0313 0.0714 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0313 0.0714 0.0714
Trichomonas vaginalis spcc417.12 protein, putative 0.0313 0.0714 0.5
Echinococcus granulosus acetylcholinesterase 0.1852 1 1
Brugia malayi hypothetical protein 0.0313 0.0714 0.0714
Loa Loa (eye worm) carboxylesterase 0.1852 1 1
Loa Loa (eye worm) carboxylesterase 0.0313 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714
Onchocerca volvulus 0.0313 0.0714 1
Echinococcus multilocularis neuroligin 0.0313 0.0714 0.0714
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1852 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0313 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.1852 1 1
Echinococcus multilocularis acetylcholinesterase 0.1852 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0195 0 0.5
Brugia malayi Carboxylesterase family protein 0.0313 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0195 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0313 0.0714 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0313 0.0714 0.0714
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0313 0.0714 1
Onchocerca volvulus 0.0313 0.0714 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714
Brugia malayi Carboxylesterase family protein 0.0313 0.0714 0.0714
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0313 0.0714 0.0714
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0195 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1852 1 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0195 0 0.5
Brugia malayi Carboxylesterase family protein 0.0313 0.0714 0.0714
Schistosoma mansoni BC026374 protein (S09 family) 0.0313 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.1852 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0313 0.0714 0.0714
Echinococcus multilocularis acetylcholinesterase 0.1852 1 1
Echinococcus granulosus acetylcholinesterase 0.1852 1 1
Schistosoma mansoni acetylcholinesterase 0.0313 0.0714 0.0714
Schistosoma mansoni gliotactin 0.0313 0.0714 0.0714
Mycobacterium tuberculosis Carboxylesterase LipT 0.0313 0.0714 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0195 0 0.5
Onchocerca volvulus 0.0313 0.0714 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0313 0.0714 0.0714
Echinococcus granulosus carboxylesterase 5A 0.1852 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0313 0.0714 0.0714
Echinococcus multilocularis para nitrobenzyl esterase 0.0313 0.0714 0.0714
Brugia malayi Carboxylesterase family protein 0.1852 1 1
Onchocerca volvulus 0.0313 0.0714 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714
Loa Loa (eye worm) carboxylesterase 0.0313 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714
Echinococcus multilocularis carboxylesterase 5A 0.1852 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0313 0.0714 0.0714
Echinococcus granulosus para nitrobenzyl esterase 0.0313 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0313 0.0714 0.0714

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.3 nM Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells ChEMBL. 7932557
IC50 (binding) = 4.3 nM Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells ChEMBL. 7932557
IC50 (functional) = 0.4 uM Tested for inhibition against growth of L1210 mouse leukemia cell lines ChEMBL. 7932557
IC50 (functional) = 0.4 uM Tested for inhibition against growth of L1210 mouse leukemia cell lines ChEMBL. 7932557

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 7932557

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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