Detailed information for compound 997907

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.541 | Formula: C26H22N4O6S
  • H donors: 3 H acceptors: 4 LogP: 4.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccnc(c1OC)C[S+](c1[nH]c2c(n1)cc(c(c2)NC(=O)c1ccco1)Oc1ccccc1)[O-]
  • InChi: 1S/C26H22N4O6S/c1-33-21-10-11-27-20(24(21)34-2)15-37(32)26-29-17-13-19(28-25(31)22-9-6-12-35-22)23(14-18(17)30-26)36-16-7-4-3-5-8-16/h3-14H,15H2,1-2H3,(H,28,31)(H,29,30)
  • InChiKey: QWXYREGSOXQHGU-UHFFFAOYSA-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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0281 0.1135 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.013 0.0159 0.0187
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0262 0.1018 0.0873
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0348 0.1571 0.6787
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0451 0.224 1
Loa Loa (eye worm) phosphatidylinositol 3 0.013 0.0159 0.0189
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0451 0.224 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0633 0.3415 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0565 0.2979 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.013 0.0159 0.0187
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.013 0.0159 0.0187
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0413 0.1996 0.8825
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0159 0.0349 0.0913
Loa Loa (eye worm) hypothetical protein 0.0189 0.0542 0.152
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0451 0.224 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0159 0.0349 0.0913
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.013 0.0159 0.0187
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0159 0.0349 0.0584
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0159 0.0349 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0262 0.1018 0.4126
Trypanosoma cruzi target of rapamycin kinase 3 0.013 0.0159 0.0187
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0159 0.0349 0.0913
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0159 0.0349 0.0913
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0262 0.1018 0.0873
Toxoplasma gondii target of rapamycin (TOR), putative 0.013 0.0159 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0159 0.0349 0.0913
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0159 0.0349 0.0913
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0348 0.1571 0.6787
Leishmania major hypothetical protein, conserved 0.0609 0.3264 1
Giardia lamblia GTOR 0.013 0.0159 0.1401
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0451 0.224 0.7327
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0182 0.0495 0.1613
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0159 0.0349 0.0839
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0195 0.0582 0.2031
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0633 0.3415 0.3309
Entamoeba histolytica hypothetical protein 0.0384 0.1804 0.7905
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0451 0.224 0.7327
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0451 0.224 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0633 0.3415 0.3309
Loa Loa (eye worm) hypothetical protein 0.0262 0.1018 0.3176
Loa Loa (eye worm) phosphatidylinositol 3 0.013 0.0159 0.0189
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.165 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0384 0.1804 0.7905
Trypanosoma cruzi hypothetical protein, conserved 0.0572 0.3019 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0451 0.224 1

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.
 
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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