Detailed information for compound 68355

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.013 | Formula: C21H22ClN5O4S2
  • H donors: 2 H acceptors: 5 LogP: 2.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1CCN(CC1=O)S(=O)(=O)c1cc2c(s1)cc(cc2)Cl)NCCc1ccnc(c1)N
  • InChi: 1S/C21H22ClN5O4S2/c22-16-2-1-15-10-21(32-17(15)11-16)33(30,31)27-8-7-26(20(29)13-27)12-19(28)25-6-4-14-3-5-24-18(23)9-14/h1-3,5,9-11H,4,6-8,12-13H2,(H2,23,24)(H,25,28)
  • InChiKey: LDRITHUEJKBDDB-UHFFFAOYSA-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
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1785 0.3234 1
Entamoeba histolytica fatty acid elongase, putative 0.0507 0.0761 1
Toxoplasma gondii prolyl endopeptidase 0.0544 0.0834 0.0836
Entamoeba histolytica fatty acid elongase, putative 0.0507 0.0761 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0468 0.0686 0.0936
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3901 0.7328 0.5
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0468 0.0686 0.0274
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0468 0.0686 0.0274
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1785 0.3234 0.2791
Entamoeba histolytica fatty acid elongase, putative 0.0507 0.0761 1
Brugia malayi prolyl oligopeptidase family protein 0.0544 0.0834 0.0233
Giardia lamblia Alanyl dipeptidyl peptidase 0.0431 0.0615 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0468 0.0686 0.5
Trypanosoma cruzi oligopeptidase b 0.0468 0.0686 0.0274
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0431 0.0615 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0468 0.0686 0.0274
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.5282 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1785 0.3234 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3901 0.7328 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1785 0.3234 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0544 0.0834 0.0233
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1785 0.3234 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3901 0.7328 1
Trypanosoma brucei prolyl endopeptidase 0.0544 0.0834 0.0836
Loa Loa (eye worm) hypothetical protein 0.0544 0.0834 0.0233
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.5282 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1785 0.3234 0.2791
Trichomonas vaginalis conserved hypothetical protein 0.0431 0.0615 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0544 0.0834 0.0836
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1785 0.3234 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0544 0.0834 0.0233
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3901 0.7328 1
Trypanosoma cruzi oligopeptidase b 0.0468 0.0686 0.0274
Loa Loa (eye worm) hypothetical protein 0.1354 0.24 0.1903
Entamoeba histolytica fatty acid elongase, putative 0.0507 0.0761 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1785 0.3234 0.2791
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0544 0.0834 0.0579
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3901 0.7328 1
Entamoeba histolytica fatty acid elongase, putative 0.0507 0.0761 1
Mycobacterium tuberculosis Probable peptidase 0.0468 0.0686 0.0936
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.5282 1 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.3901 0.7328 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0431 0.0615 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.5282 1 1
Brugia malayi hypothetical protein 0.1354 0.24 0.1903
Giardia lamblia Alanyl dipeptidyl peptidase 0.0431 0.0615 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1785 0.3234 0.2791
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3901 0.7328 1
Echinococcus multilocularis prolyl endopeptidase 0.0544 0.0834 0.0233
Loa Loa (eye worm) prolyl oligopeptidase 0.5282 1 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0468 0.0686 0.0274
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3901 0.7328 1
Echinococcus granulosus prolyl endopeptidase 0.0544 0.0834 0.0233
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1785 0.3234 1
Trypanosoma brucei oligopeptidase b 0.0468 0.0686 0.0274

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 140 nM Compound was evaluated for the inhibitory activity against Coagulation factor X ChEMBL. 10937736
Ki (binding) = 140 nM Compound was evaluated for the inhibitory activity against Coagulation factor X ChEMBL. 10937736

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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