Detailed information for compound 517084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.598 | Formula: C24H30N6O4S
  • H donors: 3 H acceptors: 5 LogP: 0.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CC(C1)NC(=O)Cn1cnc(c1Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)C
  • InChi: 1S/C24H30N6O4S/c1-16-8-9-21(28-35(33,34)14-18-6-4-3-5-7-18)24(32)30(16)12-22-17(2)26-15-29(22)13-23(31)27-20-10-19(25)11-20/h3-9,15,19-20,28H,10-14,25H2,1-2H3,(H,27,31)
  • InChiKey: JQJUMVFWWUFZGA-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

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
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0587 0.0345
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.0251 0.2588
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.863 0.8595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0251 0.2588
Brugia malayi nuclear hormone receptor 0.0017 0.0251 0.2588
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0251 0.2588
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0587 0.0401
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.097 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0251 0.2588
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0587 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0251 0.2588
Onchocerca volvulus 0.0026 0.097 1
Leishmania major hypothetical protein, conserved 0.0021 0.0587 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.097 0.0858
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.863 1
Echinococcus multilocularis lamin dm0 0.0026 0.097 0.0737
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.0251 0.2588
Brugia malayi Kringle domain containing protein 0.0021 0.0587 0.6052
Schistosoma mansoni hypothetical protein 0.0021 0.0587 0.0345
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0251 0.2588
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.0251 0.2588
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0251 0.2588
Brugia malayi Protein kinase domain containing protein 0.0021 0.0587 0.6052
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0251 0.2588
Echinococcus granulosus lamin 0.0026 0.097 0.0858
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.0251 0.2588
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0251 0.2588
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0251 0.2588
Echinococcus multilocularis lamin 0.0026 0.097 0.0737
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Brugia malayi intermediate filament protein 0.0026 0.097 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0251 0.2588
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.0251 0.2588
Loa Loa (eye worm) hypothetical protein 0.0026 0.097 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0251 0.2588
Echinococcus multilocularis musashi 0.0026 0.097 0.0737
Onchocerca volvulus 0.0021 0.0587 0.4673
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0587 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0587 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0931 0.9606
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0251 0.2588
Schistosoma mansoni lamin 0.0026 0.097 0.0737
Brugia malayi nuclear receptor NHR-88 0.0017 0.0251 0.2588
Schistosoma mansoni intermediate filament proteins 0.0026 0.097 0.0737
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0251 0.2588
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0587 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0587 0.6052
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.0251 0.2588
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.0251 0.2588
Schistosoma mansoni thyroid hormone receptor 0.0139 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0251 0.2588
Loa Loa (eye worm) hypothetical protein 0.0021 0.0587 0.6052
Schistosoma mansoni lamin 0.0026 0.097 0.0737
Schistosoma mansoni thyroid hormone receptor 0.0139 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.097 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.0251 0.2588
Schistosoma mansoni hypothetical protein 0.0122 0.863 0.8595
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0251 0.2588
Onchocerca volvulus 0.0026 0.097 1
Echinococcus granulosus lamin dm0 0.0026 0.097 0.0858
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.0251 0.2588
Loa Loa (eye worm) intermediate filament protein 0.0026 0.097 1
Brugia malayi steroid hormone receptor 0.0017 0.0251 0.2588
Brugia malayi ecdysteroid receptor 0.0017 0.0251 0.2588
Loa Loa (eye worm) hypothetical protein 0.0017 0.0251 0.2588

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antithrombotic activity against ferric chloride induced thrombosis in rat at 10 ug/kg/min, iv ChEMBL. 18291642
Activity (functional) = 0.65 uM Anticoagulant potency in human plasma assessed as concentration required to double activated partial thromboplastin time ChEMBL. 18291642
Ki (binding) = 3 nM Inhibition of thrombin (unknown origin) ChEMBL. 18291642
Ki (binding) = 3 nM Inhibition of thrombin (unknown origin) ChEMBL. 18291642
Ki (binding) = 122 uM Inhibition of trypsin (unknown origin) ChEMBL. 18291642
Selectivity ratio (binding) = 41000 Selectivity for thrombin (unknown origin) over trypsin (unknown origin) ChEMBL. 18291642

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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