Detailed information for compound 849444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.691 | Formula: C28H36N6S
  • H donors: 2 H acceptors: 1 LogP: 4.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)NC(=S)NC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C28H36N6S/c1-21-18-27(34-16-14-32(2)15-17-34)31-26-9-8-24(19-25(21)26)30-28(35)29-23-10-12-33(13-11-23)20-22-6-4-3-5-7-22/h3-9,18-19,23H,10-17,20H2,1-2H3,(H2,29,30,35)
  • InChiKey: UMJGJNMSNVPBIT-UHFFFAOYSA-N  

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
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0104173 0 0.5
Echinococcus multilocularis thymidylate synthase 0.0834847 0.355637 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0834847 0.355637 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.215872 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0834847 0.355637 1
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0178471 0.0361627 0.101684
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.039716 0.142604 0.333176
Echinococcus granulosus thymidylate synthase 0.0834847 0.355637 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0834847 0.355637 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0178471 0.0361627 0.101684
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0834847 0.355637 1
Trichomonas vaginalis conserved hypothetical protein 0.039716 0.142604 0.5
Mycobacterium tuberculosis Hypothetical protein 0.039716 0.142604 0.142604
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0834847 0.355637 0.355637
Brugia malayi hypothetical protein 0.039716 0.142604 0.318061
Brugia malayi thymidylate synthase 0.0834847 0.355637 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0834847 0.355637 1
Mycobacterium ulcerans thymidylate synthase 0.0834847 0.355637 0.355637
Loa Loa (eye worm) thymidylate synthase 0.0834847 0.355637 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0834847 0.355637 1
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0178471 0.0361627 0.0361627
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.215872 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0834847 0.355637 0.355637
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.019302 0.0432439 0.0221651
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0834847 0.355637 1
Onchocerca volvulus 0.0834847 0.355637 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.215872 1 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.019302 0.0432439 0.0221651
Plasmodium falciparum orotidine 5'-phosphate decarboxylase 0.0178471 0.0361627 0.101684
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0178471 0.0361627 0.0361627

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.2 uM Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) 1.203 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) = 5.8 uM Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) 5.8042 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
Percent growth inhibition (functional) = 92 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye Saint Jude. 20485428
Percent growth inhibition (functional) = 114.4 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye Saint Jude. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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

No literature references available for this target.

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