Detailed information for compound 1823126

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.146 | Formula: C26H33ClN4O6S2
  • H donors: 2 H acceptors: 5 LogP: 3.04 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1c(cccc1S(=O)(=O)N[C@H](C(=O)N1CCOC[C@@H]1C)CNC(=O)c1ccc(s1)Cl)N1CCCCC1=O
  • InChi: 1S/C26H33ClN4O6S2/c1-3-18-20(31-12-5-4-9-24(31)32)7-6-8-22(18)39(35,36)29-19(26(34)30-13-14-37-16-17(30)2)15-28-25(33)21-10-11-23(27)38-21/h6-8,10-11,17,19,29H,3-5,9,12-16H2,1-2H3,(H,28,33)/t17-,19-/m0/s1
  • InChiKey: MIMFPYZFIMECLR-HKUYNNGSSA-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 X Starlite/ChEMBL References
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
Leishmania major glycerol uptake protein, putative 0.0388 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0388 0 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0388 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0388 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0388 0 0.5
Leishmania major hypothetical protein, conserved 0.0388 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0388 0 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0388 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0388 0 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0388 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0388 0 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0388 0 0.5
Trypanosoma cruzi GUP1, putative 0.0388 0 0.5
Trichomonas vaginalis porcupine, putative 0.0388 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0388 0 0.5
Echinococcus granulosus zinc finger protein 0.4118 0.9057 0.9057
Onchocerca volvulus 0.0388 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0388 0 0.5
Leishmania major glycerol uptake protein, putative 0.0388 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0388 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0388 0 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.4507 1 1
Leishmania major glycerol uptake protein, putative 0.0388 0 0.5
Leishmania major glycerol uptake protein, putative 0.0388 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0388 0 0.5
Schistosoma mansoni zinc finger protein 0.4507 1 1
Leishmania major glycerol uptake protein, putative 0.0388 0 0.5
Toxoplasma gondii hypothetical protein 0.0388 0 0.5
Loa Loa (eye worm) MBOAT family protein 0.4507 1 1
Echinococcus multilocularis zinc finger protein 0.4118 0.9057 0.9057
Treponema pallidum alginate O-acetylation protein (algI) 0.0388 0 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.4507 1 1
Entamoeba histolytica hypothetical protein 0.0388 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0388 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0388 0 0.5
Trypanosoma cruzi GUP1, putative 0.0388 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0388 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 nM Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay ChEMBL. 24175584
IC50 (binding) = 13 nM Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay ChEMBL. 24175584

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.