Detailed information for compound 1561516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.545 | Formula: C26H23F3N4O4S
  • H donors: 3 H acceptors: 5 LogP: 2.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]([C@H](C(=O)N1Cc2c(C1)cccc2)O)O)NCc1ccc(s1)Cn1c2ccccc2nc1C(F)(F)F
  • InChi: 1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
  • InChiKey: WUYPHGYWSOTGQB-FGZHOGPDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.023 0.2747 0.5
Leishmania major fk506-binding protein 1-like protein 0.023 0.2747 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.023 0.2747 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.023 0.2747 0.5
Schistosoma mansoni immunophilin 0.023 0.2747 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.023 0.2747 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.023 0.2747 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.023 0.2747 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.023 0.2747 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.023 0.2747 0.5
Echinococcus multilocularis adam 17 protease 0.0223 0.2528 0.9201
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.023 0.2747 0.8574
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.023 0.2747 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.023 0.2747 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.023 0.2747 0.5
Schistosoma mansoni immunophilin 0.023 0.2747 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.023 0.2747 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.023 0.2747 0.8574
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.023 0.2747 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.023 0.2747 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.023 0.2747 0.5
Loa Loa (eye worm) FKBP5 protein 0.023 0.2747 0.1173
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.2528 0.7722
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.023 0.2747 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0198 0.1783 0.5566
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.023 0.2747 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.023 0.2747 0.5
Echinococcus multilocularis fk506 binding protein 0.023 0.2747 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.023 0.2747 0.1173
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.023 0.2747 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0198 0.1783 0.6491
Leishmania major peptidylprolyl isomerase-like protein 0.023 0.2747 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.023 0.2747 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.023 0.2747 0.5
Trichomonas vaginalis immunophilin, putative 0.023 0.2747 0.5
Echinococcus granulosus adam 17 protease 0.0245 0.3204 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 nM Inhibition of TACE ChEMBL. 20638281

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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