Detailed information for compound 279594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.61 | Formula: C21H25N9O6S2
  • H donors: 3 H acceptors: 8 LogP: -0.67 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCCC(C(=O)c1nccs1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2c1non2
  • InChi: 1S/C21H25N9O6S2/c22-21(23)25-6-2-4-14(19(33)20-24-7-10-37-20)26-16(31)11-29-8-9-30(12-17(29)32)38(34,35)15-5-1-3-13-18(15)28-36-27-13/h1,3,5,7,10,14H,2,4,6,8-9,11-12H2,(H,26,31)(H4,22,23,25)
  • InChiKey: JJRYZBCRPZTUNJ-UHFFFAOYSA-N  


Substructure search Similarity search

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 coagulation factor X Starlite/ChEMBL References

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
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0 0.5
Schistosoma mansoni jun-related protein 0.015 0.2301 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0 0.5
Leishmania major hypothetical protein, conserved 0.0021 0 0.5
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.005 0.0516 0.0516
Echinococcus granulosus Ankyrin 0.005 0.052 0.052
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0184 0.2919 0.2919
Schistosoma mansoni ankyrin 23/unc44 0.005 0.0516 0.2241
Echinococcus multilocularis netrin receptor unc 5 0.005 0.0516 0.0516
Schistosoma mansoni hypothetical protein 0.005 0.0516 0.2241
Brugia malayi Protein kinase domain containing protein 0.005 0.0516 0.1766
Schistosoma mansoni netrin receptor unc5 0.005 0.0516 0.2241
Onchocerca volvulus 0.0145 0.221 1
Toxoplasma gondii kringle domain-containing protein 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0179 0.2828 1
Echinococcus multilocularis Ankyrin 0.005 0.052 0.052
Echinococcus multilocularis jun protein 0.0184 0.2919 0.2919
Loa Loa (eye worm) hypothetical protein 0.005 0.052 0.184
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0579 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0184 0.2919 0.2919
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.005 0.0516 0.0516
Schistosoma mansoni hypothetical protein 0.015 0.2301 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0516 0.1766
Loa Loa (eye worm) hypothetical protein 0.005 0.0516 0.1823
Brugia malayi Uncoordinated protein 44 0.005 0.0516 0.1766
Brugia malayi hypothetical protein 0.0145 0.221 0.7572
Brugia malayi bZIP transcription factor family protein 0.0184 0.2919 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.005 0.0516 0.1823
Echinococcus granulosus jun protein 0.0184 0.2919 0.2919
Brugia malayi Death domain containing protein 0.005 0.0516 0.1766
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.005 0.052 0.2262
Onchocerca volvulus Netrin receptor homolog 0.005 0.0516 0.2333
Echinococcus granulosus netrin receptor unc 5 0.005 0.0516 0.0516
Echinococcus granulosus death domain containing protein 0.005 0.0516 0.0516

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM In vitro inhibitory activity against factor Xa ChEMBL. 12639567
IC50 (binding) = 2 nM In vitro inhibitory activity against factor Xa ChEMBL. 12639567
IC50 (binding) = 719 nM In vitro inhibitory activity against serine protease thrombin ChEMBL. 12639567
IC50 (binding) = 719 nM In vitro inhibitory activity against serine protease thrombin ChEMBL. 12639567

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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