Detailed information for compound 100567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 823.933 | Formula: C44H53N7O9
  • H donors: 8 H acceptors: 8 LogP: 3.88 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(/C=C/c1ccccc1)NCCCC[C@H](C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
  • InChi: 1S/C44H53N7O9/c1-44(2,3)60-43(59)51-35(25-30-27-47-32-19-11-10-18-31(30)32)41(57)48-33(20-12-13-23-46-37(52)22-21-28-14-6-4-7-15-28)40(56)50-36(26-38(53)54)42(58)49-34(39(45)55)24-29-16-8-5-9-17-29/h4-11,14-19,21-22,27,33-36,47H,12-13,20,23-26H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)/b22-21-/t33-,34?,35?,36?/m0/s1
  • InChiKey: HISBBQBOZDPJJS-XUDPREICSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis 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
Cryptosporidium hominis chain A, crystal structure of Dhfr 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
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative 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
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
Leishmania major 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
Leishmania infantum 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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis 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
Mycobacterium ulcerans 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
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative 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 donovani 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
Loa Loa (eye worm) 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Cryptosporidium parvum 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
Echinococcus granulosus thymidylate synthase 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
Toxoplasma gondii bifunctional 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
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.1063 0.1063
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.1947 1 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.1947 1 1
Echinococcus multilocularis tumor protein p63 0.0677 0.3355 0.3355
Schistosoma mansoni hypothetical protein 0.1947 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.0902 0.0902
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.0767 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0767 0.5
Onchocerca volvulus 0.013 0.049 0.4656
Schistosoma mansoni hypothetical protein 0.1947 1 1
Schistosoma mansoni dihydrofolate reductase 0.0053 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.005 0.0073 0.0073
Echinococcus granulosus thymidylate synthase 0.013 0.049 0.049
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.0088 0.0088
Loa Loa (eye worm) apoptosis regulator protein 0.1947 1 1
Onchocerca volvulus 0.0099 0.033 0.3132
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.0088 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.1178 0.1178
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.0134 0.1275
Loa Loa (eye worm) thymidylate synthase 0.013 0.049 0.049
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0134 0.132
Onchocerca volvulus 0.0237 0.1053 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.0134 0.175
Brugia malayi MH2 domain containing protein 0.0239 0.1063 0.1063
Brugia malayi Pre-SET motif family protein 0.0208 0.0902 0.0902
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0073 0.0073
Mycobacterium ulcerans thymidylate synthase 0.013 0.049 1
Echinococcus granulosus dihydrofolate reductase 0.0053 0.0088 0.0088
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0053 0.0088 0.0867
Trichomonas vaginalis set domain proteins, putative 0.0237 0.1053 1
Loa Loa (eye worm) hypothetical protein 0.1947 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.0767 1
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.033 0.033
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.1947 1 1
Brugia malayi hypothetical protein 0.0261 0.1178 0.1178
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0073 0.0073
Brugia malayi thymidylate synthase 0.013 0.049 0.049
Schistosoma mansoni hypothetical protein 0.1947 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0053 0.0088 0.1798
Schistosoma mansoni apoptosis regulator bax 0.1947 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.1017 1
Brugia malayi dihydrofolate reductase family protein 0.0053 0.0088 0.0088
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.0767 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.049 1
Brugia malayi sulfakinin receptor protein 0.0261 0.1178 0.1178
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.1063 0.1063
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0053 0.0088 0.1798
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1947 1 1
Brugia malayi Dihydrofolate reductase 0.0053 0.0088 0.0088
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.049 0.049
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0073 0.0073
Brugia malayi hypothetical protein 0.0062 0.0134 0.0134
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.0767 1
Echinococcus granulosus tumor protein p63 0.0677 0.3355 0.3355
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.1947 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0767 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.033 0.033
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.0088 0.0088
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.049 0.482
Echinococcus multilocularis thymidylate synthase 0.013 0.049 0.049

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 30 nM Stimulation of amylase release in guinea pig pancreas ChEMBL. 1375964
IC50 (binding) = 55 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig pancreas. ChEMBL. 1375964
IC50 (binding) = 1800 nm Inhibition of specific binding of [125I]-BH-CCK-8 in guinea pig cortex ChEMBL. 1375964
Max (functional) = 52 % Hydrolysis of phosphoinositide (PI) relative to maximal response elicited by CCK-8 in guinea pig pancreas. ChEMBL. 1375964

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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