Detailed information for compound 1777789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 957.029 | Formula: C50H60N4O15
  • H donors: 11 H acceptors: 11 LogP: 0.45 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](NC(=O)Cc3ccccc3)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CNC(=O)Cc3ccccc3)[C@H]([C@@H]([C@H]2O)O)O)NC(=O)Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)NC(=O)Cc1ccccc1)O
  • InChi: 1S/C50H60N4O15/c55-27-35-41(60)40(54-39(59)24-31-19-11-4-12-20-31)43(62)49(67-35)68-47-32(52-37(57)22-29-15-7-2-8-16-29)25-33(53-38(58)23-30-17-9-3-10-18-30)48(46(47)65)69-50-45(64)44(63)42(61)34(66-50)26-51-36(56)21-28-13-5-1-6-14-28/h1-20,32-35,40-50,55,60-65H,21-27H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)/t32-,33+,34-,35-,40+,41-,42-,43-,44+,45-,46-,47+,48-,49-,50-/m1/s1
  • InChiKey: PSNQHKZLHHNFIG-SCPPYISYSA-N  


Substructure search Similarity search

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 neuroglian 0.0058 0.0378 0.0062
Echinococcus granulosus neuroglian 0.0058 0.0378 0.0062
Loa Loa (eye worm) hypothetical protein 0.0052 0.0318 0.0318
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0885 0.8259 1
Loa Loa (eye worm) NAK/GAK protein kinase 0.1068 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0835 0.0835
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0446 0.0439
Schistosoma mansoni nephrin 0.0058 0.0378 0.0371
Echinococcus granulosus dual specificity protein kinase clk2 0.0065 0.0446 0.0132
Echinococcus multilocularis thymidylate synthase 0.0735 0.683 0.6726
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0735 0.683 0.6828
Schistosoma mansoni dihydrofolate reductase 0.0392 0.356 0.3555
Schistosoma mansoni tensin 0.0106 0.0835 0.0829
Echinococcus multilocularis dihydrofolate reductase 0.0392 0.356 0.3348
Leishmania major tyrosine phosphatase isoform, putative 0.0106 0.0835 0.0499
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0446 0.0439
Brugia malayi Protein kinase domain containing protein 0.0065 0.0446 0.0132
Echinococcus multilocularis 0.006 0.0394 0.0079
Brugia malayi dihydrofolate reductase family protein 0.0392 0.356 0.3348
Echinococcus granulosus dihydrofolate reductase 0.0392 0.356 0.3348
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0971 0.9074 0.9044
Onchocerca volvulus 0.0735 0.683 0.5
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0106 0.0835 0.5
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0106 0.0835 0.0499
Echinococcus multilocularis phosphatase and tensin 0.0106 0.0835 0.0535
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0885 0.8259 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.035 0.3157 0.347
Loa Loa (eye worm) hypothetical protein 0.0052 0.0318 0.0318
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0735 0.683 1
Loa Loa (eye worm) thymidylate synthase 0.0735 0.683 0.683
Trypanosoma cruzi tyrosine phosphatase, putative 0.0106 0.0835 0.0499
Loa Loa (eye worm) hypothetical protein 0.0059 0.0382 0.0382
Loa Loa (eye worm) hypothetical protein 0.0957 0.8937 0.8937
Schistosoma mansoni vesicular amine transporter 0.0052 0.0318 0.0311
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0065 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0065 0.0443 0.0443
Echinococcus granulosus roundabout 2 0.0065 0.0443 0.0129
Echinococcus granulosus thymidylate synthase 0.0735 0.683 0.6726
Giardia lamblia Kinase, CMGC CLK 0.0065 0.0446 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1068 1 1
Mycobacterium ulcerans thymidylate synthase 0.0735 0.683 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0885 0.8259 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0318 0.0318
Brugia malayi Dihydrofolate reductase 0.0392 0.356 0.3348
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0885 0.8259 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0392 0.356 0.1097
Chlamydia trachomatis dihydrofolate reductase 0.0392 0.356 0.5
Echinococcus multilocularis dual specificity protein kinase clk2 0.0065 0.0446 0.0132
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0735 0.683 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0065 0.0441 0.0127
Trichomonas vaginalis pten, drome, putative 0.0106 0.0835 0.1437
Echinococcus multilocularis roundabout 2 0.0065 0.0443 0.0129
Echinococcus granulosus cyclin g associated kinase 0.1068 1 1
Entamoeba histolytica hypothetical protein 0.0106 0.0835 0.5
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0106 0.0835 0.0499
Loa Loa (eye worm) hypothetical protein 0.0065 0.0443 0.0443
Loa Loa (eye worm) hypothetical protein 0.0052 0.0318 0.0318
Echinococcus granulosus hypothetical protein 0.006 0.0394 0.0079
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0052 0.0318 0.0311
Brugia malayi thymidylate synthase 0.0735 0.683 0.6726
Brugia malayi hypothetical protein 0.035 0.3157 0.2932
Echinococcus granulosus phosphatase and tensin 0.0106 0.0835 0.0535
Loa Loa (eye worm) hypothetical protein 0.006 0.0394 0.0394
Echinococcus granulosus twitchin 0.0064 0.0429 0.0115
Loa Loa (eye worm) hypothetical protein 0.0052 0.0318 0.0318
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0065 0.0441 0.0441
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0885 0.8259 1
Trichomonas vaginalis conserved hypothetical protein 0.035 0.3157 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0885 0.8259 1
Plasmodium vivax formin 2, putative 0.0106 0.0835 0.0499
Echinococcus multilocularis cyclin g associated kinase 0.1068 1 1
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0106 0.0835 0.5
Brugia malayi daf-18 protein 0.0106 0.0835 0.0535
Loa Loa (eye worm) dihydrofolate reductase 0.0392 0.356 0.356
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0059 0.0382 0.0067
Loa Loa (eye worm) hypothetical protein 0.0052 0.0318 0.0318
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0052 0.0318 0.0311
Schistosoma mansoni pten 0.0106 0.0835 0.0829
Schistosoma mansoni cell adhesion molecule 0.0059 0.0382 0.0376

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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