Detailed information for compound 457749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.057 | Formula: C22H26ClN5O3S2
  • H donors: 3 H acceptors: 4 LogP: 3.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1[nH]c2c(c1)cc(cc2)Cl
  • InChi: 1S/C22H26ClN5O3S2/c1-28-9-8-18-19(12-28)32-22(26-18)21(29)25-16-4-2-3-5-17(16)27-33(30,31)20-11-13-10-14(23)6-7-15(13)24-20/h6-7,10-11,16-17,24,27H,2-5,8-9,12H2,1H3,(H,25,29)/t16-,17+/m1/s1
  • InChiKey: AQZJWNRBWQVAFP-SJORKVTESA-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
Schistosoma mansoni sodium/chloride dependent transporter 0.0359 0.6788 0.6788
Echinococcus multilocularis serotonin receptor 0.05 1 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0061 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0359 0.6788 0.5
Loa Loa (eye worm) hypothetical protein 0.05 1 1
Plasmodium vivax amine transporter, putative 0.0061 0 0.5
Echinococcus granulosus serotonin transporter 0.0359 0.6788 0.6788
Loa Loa (eye worm) norepinephrine transporter 0.0359 0.6788 0.6788
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0359 0.6788 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0061 0 0.5
Plasmodium falciparum transporter, putative 0.0061 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0359 0.6788 0.6788
Loa Loa (eye worm) hypothetical protein 0.0359 0.6788 0.6788
Loa Loa (eye worm) hypothetical protein 0.05 1 1
Echinococcus multilocularis serotonin receptor 0.05 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0061 0 0.5
Toxoplasma gondii hypothetical protein 0.0061 0 0.5
Echinococcus multilocularis serotonin transporter 0.0359 0.6788 0.6788
Loa Loa (eye worm) serotonin transporter b 0.0359 0.6788 0.6788
Onchocerca volvulus 0.0359 0.6788 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.05 1 1
Loa Loa (eye worm) hypothetical protein 0.0359 0.6788 0.6788
Plasmodium vivax hypothetical protein, conserved 0.0061 0 0.5
Toxoplasma gondii hypothetical protein 0.0061 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0061 0 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0359 0.6788 0.6788
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0359 0.6788 0.6788
Plasmodium falciparum amino acid transporter, putative 0.0061 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4400 nM Inhibition of human factor 10a after 10 seconds ChEMBL. 17555959
IC50 (binding) = 4400 nM Inhibition of human factor 10a after 10 seconds ChEMBL. 17555959

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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