Detailed information for compound 1181226

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 822.076 | Formula: C45H75NO12
  • H donors: 3 H acceptors: 6 LogP: 5.08 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]([C@H](C(=O)CC[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)/C=C/C(=C/C[C@H](O)C[C@H]2O[C@H](C[C@@H]([C@]([C@H](C[C@H]([C@@H]1C)OC)OC)(C)O)OC)CC=C2)/C)C)O)C)C)[C@@H](/C=C/N(C=O)C)C
  • InChi: 1S/C45H75NO12/c1-28-16-19-34(48)24-35-14-13-15-36(57-35)25-39(54-10)45(7,52)40(55-11)26-38(53-9)32(5)44(58-41(50)21-17-28)33(6)42(51)29(2)18-20-37(49)31(4)43(56-12)30(3)22-23-46(8)27-47/h13-14,16-17,21-23,27,29-36,38-40,42-44,48,51-52H,15,18-20,24-26H2,1-12H3/b21-17+,23-22+,28-16+/t29-,30+,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-,45-/m0/s1
  • InChiKey: DWQQWNRHLJPIDV-OAJWNAMCSA-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
Mycobacterium tuberculosis Hypothetical protein 0.0433 0.1045 0.1045
Brugia malayi thymidylate synthase 0.091 0.226 0.2243
Loa Loa (eye worm) thymidylate synthase 0.091 0.226 0.2244
Brugia malayi hypothetical protein 0.0433 0.1045 0.1026
Mycobacterium ulcerans thymidylate synthase 0.091 0.226 0.226
Onchocerca volvulus 0.0031 0.0021 0.0093
Loa Loa (eye worm) hypothetical protein 0.0062 0.0102 0.0082
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2698 0.6806 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0261 0.0242
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2698 0.6806 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.091 0.226 0.226
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2698 0.6806 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2698 0.6806 1
Echinococcus multilocularis thymidylate synthase 0.091 0.226 0.2243
Leishmania major pteridine reductase 1 0.0404 0.0971 0.1427
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0021 0.0001
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2698 0.6806 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.0535 0.0517
Loa Loa (eye worm) hypothetical protein 0.0031 0.0021 0.0001
Onchocerca volvulus 0.091 0.226 1
Trichomonas vaginalis conserved hypothetical protein 0.0433 0.1045 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2698 0.6806 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.091 0.226 0.2243
Onchocerca volvulus 0.0031 0.0021 0.0093
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0433 0.1045 0.1535
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0108 0.0217 0.0196
Trypanosoma brucei pteridine reductase 1 0.0399 0.0958 0.1407
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0296 0.0695 0.0675
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0021 0.0001
Echinococcus granulosus thymidylate synthase 0.091 0.226 0.2243

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 ng/ml Cytotoxicity against human KB cells ChEMBL. 2128517

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 2128517

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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