Detailed information for compound 58086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.568 | Formula: C24H27N5O3S
  • H donors: 2 H acceptors: 3 LogP: 3.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccc(cc1)C(=N)N)N1CCCCC1
  • InChi: 1S/C24H27N5O3S/c25-23(26)20-10-8-18(9-11-20)17-29(24(30)28-14-4-1-5-15-28)27-33(31,32)22-13-12-19-6-2-3-7-21(19)16-22/h2-3,6-13,16,27H,1,4-5,14-15,17H2,(H3,25,26)
  • InChiKey: KFGUVXFIUYMGHH-UHFFFAOYSA-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 coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.2272 1 0.5
Echinococcus granulosus neutral amino acid transporter A 0.2272 1 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.2272 1 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.2272 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.2272 1 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.2272 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.2272 1 1
Treponema pallidum glutamate/aspartate transporter 0.1007 0.4159 0.5
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.2272 1 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.2272 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.2272 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.2272 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1007 0.4159 0.4131
Echinococcus granulosus Excitatory amino acid transporter 0.2272 1 0.5
Onchocerca volvulus 0.0117 0.0048 0.0048
Echinococcus multilocularis neutral amino acid transporter A 0.2272 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.2272 1 1
Loa Loa (eye worm) excitatory amino acid transporter 0.2272 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.2272 1 0.5
Chlamydia trachomatis glutamate symporter 0.2272 1 1
Treponema pallidum glutamate transporter 0.1007 0.4159 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.2272 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.2272 1 1
Echinococcus granulosus neutral amino acid transporter A 0.2272 1 0.5
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1007 0.4159 0.4131
Echinococcus multilocularis Excitatory amino acid transporter 0.2272 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.2272 1 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.2272 1 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.2272 1 0.5
Echinococcus granulosus neutral amino acid transporter 0.2272 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.095 uM In vitro inhibition of human alpha-thrombin ChEMBL. 15006404
Ki (binding) = 0.095 uM In vitro inhibition of human alpha-thrombin ChEMBL. 15006404
Ki (binding) = 13 uM In vitro inhibition of trypsin ChEMBL. 15006404
Ki (binding) = 13 uM In vitro inhibition of trypsin ChEMBL. 15006404
Ki (binding) = 66 uM In vitro inhibition of Coagulation factor X ChEMBL. 15006404
Ki (binding) = 66 uM In vitro inhibition of Coagulation factor X ChEMBL. 15006404

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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