Detailed information for compound 505213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.967 | Formula: C22H17ClF3N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 5.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(s1)/C=C/S(=O)(=O)NC1CCN(C1=O)c1ccc(cn1)c1ccccc1C(F)(F)F
  • InChi: 1S/C22H17ClF3N3O3S2/c23-19-7-6-15(33-19)10-12-34(31,32)28-18-9-11-29(21(18)30)20-8-5-14(13-27-20)16-3-1-2-4-17(16)22(24,25)26/h1-8,10,12-13,18,28H,9,11H2/b12-10+
  • InChiKey: DYLIAHZHSNMERV-ZRDIBKRKSA-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 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
Echinococcus multilocularis lamin 0.0028 0.2925 0.2925
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 1 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.2925 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.053 0.1811
Echinococcus granulosus lamin 0.0028 0.2925 0.2925
Echinococcus granulosus lamin dm0 0.0028 0.2925 0.2925
Schistosoma mansoni intermediate filament proteins 0.0028 0.2925 0.2529
Schistosoma mansoni aldehyde dehydrogenase 0.0063 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.03 0.1026
Brugia malayi Fibulin-1 precursor 0.0016 0.053 0.0875
Loa Loa (eye worm) intermediate filament protein 0.0028 0.2925 1
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.053 0.0875
Onchocerca volvulus 0.0028 0.2925 1
Echinococcus multilocularis laminin 0.0016 0.053 0.053
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 1 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0016 0.053 0.0875
Echinococcus multilocularis musashi 0.0028 0.2925 0.2925
Echinococcus multilocularis fibrillin 1 0.0016 0.053 0.053
Echinococcus granulosus intermediate filament protein 0.0028 0.2925 0.2925
Toxoplasma gondii aldehyde dehydrogenase 0.0063 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.053 0.1811
Loa Loa (eye worm) hypothetical protein 0.0016 0.053 0.1811
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.2925 1
Echinococcus granulosus Tolloid protein 1 0.0016 0.053 0.053
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.053 0.1811
Loa Loa (eye worm) hypothetical protein 0.0016 0.053 0.1811
Loa Loa (eye worm) hypothetical protein 0.0027 0.2821 0.9646
Brugia malayi intermediate filament protein 0.0028 0.2925 1
Schistosoma mansoni lamin 0.0028 0.2925 0.2529
Echinococcus multilocularis Tolloid protein 1 0.0016 0.053 0.053
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 1 0.5
Schistosoma mansoni lamin 0.0028 0.2925 0.2529
Loa Loa (eye worm) hypothetical protein 0.0016 0.053 0.1811
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.2925 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.053 0.1811
Echinococcus granulosus laminin 0.0016 0.053 0.053
Echinococcus multilocularis lamin dm0 0.0028 0.2925 0.2925
Onchocerca volvulus 0.0028 0.2925 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.053 0.1811

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) > 100 uM Anticoagulant activity in human plasma assessed as drug level causing 1.5 times prolongation of prothrombin time ChEMBL. 18054228
Ki (binding) = 6 nM Inhibition of human F10a by fluorescence assay ChEMBL. 18054228
Ki (binding) = 6 nM Inhibition of human F10a by fluorescence assay ChEMBL. 18054228

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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