Detailed information for compound 337761

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 698.896 | Formula: C34H46N6O6S2
  • H donors: 3 H acceptors: 7 LogP: 4.48 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O/N=C\c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)CC(C)C
  • InChi: 1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18-/t30-,31+,32-/m0/s1
  • InChiKey: PJLSJXTZOMOVBI-FORPJIAOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Entamoeba histolytica prolyl oligopeptidase family protein 0.0417 0.056 1
Entamoeba histolytica hypothetical protein, conserved 0.0417 0.056 1
Brugia malayi hypothetical protein 0.1037 0.2236 0.1776
Loa Loa (eye worm) hypothetical protein 0.0527 0.0856 0.0313
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3908 1 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1619 0.3809 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1619 0.3809 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0417 0.056 0.0124
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3908 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0417 0.056 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1564 0.3661 0.3368
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1249 0.2808 0.2476
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1619 0.3809 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0689 0.1295 0.5
Echinococcus multilocularis prolyl endopeptidase 0.1249 0.2808 0.2476
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1619 0.3809 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1564 0.3661 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0417 0.056 1
Echinococcus granulosus prolyl endopeptidase 0.1249 0.2808 0.2476
Trypanosoma brucei oligopeptidase b 0.0689 0.1295 0.2371
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1455 0.3365 1
Trypanosoma brucei prolyl endopeptidase 0.1249 0.2808 0.725
Brugia malayi prolyl oligopeptidase family protein 0.1564 0.3661 0.3285
Echinococcus granulosus acylamino acid releasing enzyme 0.0417 0.056 0.0124
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1564 0.3661 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.1249 0.2808 0.6395
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1619 0.3809 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0417 0.056 0.0124
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0417 0.056 0.0124
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1249 0.2808 0.2476
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0417 0.056 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0417 0.056 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1564 0.3661 1
Trypanosoma cruzi prolyl endopeptidase 0.1249 0.2808 0.725
Loa Loa (eye worm) hypothetical protein 0.1249 0.2808 0.2381
Trypanosoma cruzi oligopeptidase b 0.0689 0.1295 0.2371
Brugia malayi prolyl oligopeptidase family protein 0.1249 0.2808 0.2381
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1619 0.3809 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0689 0.1295 0.2371
Toxoplasma gondii prolyl endopeptidase 0.1249 0.2808 0.8015
Loa Loa (eye worm) prolyl oligopeptidase 0.3908 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1564 0.3661 0.3368
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0831 0.168 0.1528
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1619 0.3809 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3908 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0417 0.056 0.5
Trypanosoma cruzi oligopeptidase b 0.0689 0.1295 0.2371
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1564 0.3661 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0417 0.056 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0417 0.056 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0417 0.056 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3908 1 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0689 0.1295 0.2371
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1564 0.3661 0.3368
Loa Loa (eye worm) hypothetical protein 0.1037 0.2236 0.1776
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1619 0.3809 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0689 0.1295 0.2371
Trichomonas vaginalis conserved hypothetical protein 0.0417 0.056 0.5
Trypanosoma brucei prolyl oligopeptidase, putative 0.0689 0.1295 0.2371
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1564 0.3661 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.005 uM Inhibitory concentration of the compound against wild type human immunodeficiency virus ChEMBL. 15837308
IC50 (functional) = 0.031 uM Inhibitory concentration of the compound against resistant (A17) human immunodeficiency virus ChEMBL. 15837308

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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