Detailed information for compound 1564632

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.487 | Formula: C28H24O6
  • H donors: 0 H acceptors: 2 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(oc(=O)c1)[C@@H]1[C@@H](c2ccccc2)[C@H]([C@@H]1c1cc(OC)cc(=O)o1)c1ccccc1
  • InChi: 1S/C28H24O6/c1-31-19-13-21(33-23(29)15-19)27-25(17-9-5-3-6-10-17)26(18-11-7-4-8-12-18)28(27)22-14-20(32-2)16-24(30)34-22/h3-16,25-28H,1-2H3/t25-,26+,27+,28-
  • InChiKey: HXQHFAZJCRQKPB-KXSOJQAOSA-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
Echinococcus multilocularis thymidylate synthase 0.0214638 0.236953 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.030216 0.439378 0.932605
Loa Loa (eye worm) thymidylate synthase 0.0214638 0.236953 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.030216 0.439378 0.932605
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0214638 0.236953 0.5
Echinococcus granulosus thymidylate synthase 0.0214638 0.236953 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.030216 0.439378 0.932605
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0315888 0.47113 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.030216 0.439378 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0315888 0.47113 1
Schistosoma mansoni amine GPCR 0.0544555 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0214638 0.236953 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0315888 0.47113 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0214638 0.236953 0.236953
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.030216 0.439378 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.030216 0.439378 1
Mycobacterium ulcerans thymidylate synthase 0.0214638 0.236953 0.5
Brugia malayi thymidylate synthase 0.0214638 0.236953 1
Onchocerca volvulus 0.0214638 0.236953 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.8 uM Antiprotozoal activity against erythrocytic stages chloroquine- and pyrimethamine-resistant Plasmodium falciparum K1 assessed as inhibition of [3H]hypoxanthine incorporation pre-incubated for 48 hrs prior [3H]hypoxanthine addition measured after 24 hrs by liquid scintillation counting ChEMBL. 22285027
IC50 (functional) = 15 uM Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes after 72 hrs by alamar blue assay ChEMBL. 22285027
IC50 (functional) = 17 uM Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastigotes after 72 hrs by alamar blue assay ChEMBL. 22285027
IC50 (functional) = 32 uM Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes infected in rat L6 myoblasts after 96 hrs by CPRG/Nonidet-based spectrophotometry ChEMBL. 22285027
MIC (functional) > 220 uM Antituberculosis activity against Mycobacterium tuberculosis H37Rv after 7 to 14 days by twofold serial broth dilution method ChEMBL. 22285027

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 22285027
Plasmodium falciparum 22285027
Trypanosoma brucei gambiense 22285027

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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