Detailed information for compound 345890

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.454 | Formula: C20H20FN3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1nc(oc1C)c1csc(n1)[C@H](C(C)C)NC(=O)c1cccc(c1)F
  • InChi: 1S/C20H20FN3O4S/c1-10(2)15(23-17(25)12-6-5-7-13(21)8-12)19-22-14(9-29-19)18-24-16(11(3)28-18)20(26)27-4/h5-10,15H,1-4H3,(H,23,25)/t15-/m0/s1
  • InChiKey: MVMWUUZRYZPRFV-HNNXBMFYSA-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
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0229 0.558 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.558 1
Schistosoma mansoni hypothetical protein 0.0086 0.0579 0.0414
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0229 0.558 0.5475
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0229 0.558 0.6386
Loa Loa (eye worm) hypothetical protein 0.0198 0.4482 0.4482
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.018 0.3856 0.6777
Trichomonas vaginalis immunophilin, putative 0.0229 0.558 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0316 0.8606 1
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0091 0.0762 0.0228
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0229 0.558 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.2693 0.2693
Schistosoma mansoni immunophilin 0.0229 0.558 0.6386
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0155 0.3 0.5176
Schistosoma mansoni immunophilin 0.0198 0.4482 0.5075
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0316 0.8606 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0229 0.558 1
Entamoeba histolytica hypothetical protein 0.018 0.3856 0.6777
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0229 0.558 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0146 0.2693 0.2634
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0219 0.5228 0.9342
Leishmania major fk506-binding protein 1-like protein 0.0229 0.558 0.5
Schistosoma mansoni immunophilin 0.0229 0.558 0.6386
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0229 0.558 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.558 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0226 0.5461 0.9787
Leishmania major peptidylprolyl isomerase-like protein 0.0229 0.558 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0229 0.558 0.623
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0229 0.558 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0146 0.2693 0.2519
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.009 0.075 0.053
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0226 0.5461 0.9777
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0229 0.558 0.623
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0316 0.8606 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0226 0.5461 0.9787
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.01 0.1088 0.16
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0229 0.558 0.558
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0146 0.2693 0.2634
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0226 0.5461 0.9777
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0229 0.558 0.623
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0226 0.5461 0.9777
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0198 0.4482 0.4863
Trichomonas vaginalis fk506-binding protein, putative 0.0229 0.558 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0229 0.558 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0229 0.558 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0372 0.0372
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0091 0.0762 0.0228
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0155 0.3 0.5176
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0198 0.4482 0.4863
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0076 0.0233 0.0417
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0229 0.558 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0226 0.5461 0.5353
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0229 0.558 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0229 0.558 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0229 0.558 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0226 0.5461 0.9777
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0229 0.558 0.5
Loa Loa (eye worm) FKBP5 protein 0.0229 0.558 0.558
Loa Loa (eye worm) phosphatidylinositol 3 0.027 0.7001 0.7001
Echinococcus multilocularis fk506 binding protein 0.0229 0.558 0.623
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.558 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0229 0.558 0.5475

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Inhibitory activity against influenza B virus ChEMBL. 16183283
CC50 (functional) > 1000 ug ml-1 Cytotoxicity in MDCK cells infected with influenza A H3N2 virus ChEMBL. 16183283
IC50 (functional) > 86.23 ug ml-1 Antiviral activity against influenza A H3N2 virus in MDCK cells ChEMBL. 16183283

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

1 literature reference was collected for this gene.

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