Detailed information for compound 153801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.535 | Formula: C21H35N5O2
  • H donors: 3 H acceptors: 3 LogP: 2.66 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N)NCCCCc1c[nH]cn1
  • InChi: 1S/C21H35N5O2/c22-18(13-16-7-2-1-3-8-16)21(28)26-12-6-10-19(26)20(27)24-11-5-4-9-17-14-23-15-25-17/h14-16,18-19H,1-13,22H2,(H,23,25)(H,24,27)/t18-,19+/m1/s1
  • InChiKey: KUPXJGCUNYIDFM-MOPGFXCFSA-N  

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
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.265 0.3334 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0113 0.0103 0.0103
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.7881 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0625 0.0754 0.0754
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.265 0.3334 1
Plasmodium vivax hypothetical protein, conserved 0.0625 0.0754 0.5
Loa Loa (eye worm) hypothetical protein 0.0625 0.0754 0.0754
Entamoeba histolytica prolyl oligopeptidase family protein 0.0625 0.0754 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.0116 0.0116
Echinococcus granulosus acylamino acid releasing enzyme 0.0625 0.0754 0.0754
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0625 0.0754 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0625 0.0754 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0625 0.0754 0.0754
Loa Loa (eye worm) hypothetical protein 0.0625 0.0754 0.0754
Loa Loa (eye worm) hypothetical protein 0.2025 0.2538 0.2538
Loa Loa (eye worm) hypothetical protein 0.0098 0.0084 0.0084
Entamoeba histolytica hypothetical protein, conserved 0.0625 0.0754 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0625 0.0754 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0625 0.0754 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0391 0.0457 0.0457
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0625 0.0754 0.0754
Echinococcus granulosus Dipeptidyl peptidase 9 0.265 0.3334 0.3334
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0625 0.0754 0.0754
Brugia malayi hypothetical protein 0.2025 0.2538 0.2538
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0625 0.0754 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.7881 1 1
Echinococcus granulosus prolyl endopeptidase 0.0625 0.0754 0.0754
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0625 0.0754 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0625 0.0754 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.265 0.3334 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.265 0.3334 0.3334
Loa Loa (eye worm) prolyl oligopeptidase 0.7881 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0625 0.0754 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.7881 1 1
Loa Loa (eye worm) hypothetical protein 0.0625 0.0754 0.0754
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0625 0.0754 0.5
Mycobacterium tuberculosis Probable peptidase 0.0625 0.0754 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0625 0.0754 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0391 0.0457 0.0457
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.265 0.3334 0.3334
Loa Loa (eye worm) prolyl oligopeptidase 0.0625 0.0754 0.0754
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0625 0.0754 0.0754
Plasmodium falciparum peptidase, putative 0.0625 0.0754 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0625 0.0754 0.0754
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.265 0.3334 1
Brugia malayi prolyl oligopeptidase family protein 0.265 0.3334 0.3334
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0113 0.0103 0.0103
Echinococcus multilocularis prolyl endopeptidase 0.0625 0.0754 0.0754
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0113 0.0103 0.0103
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.265 0.3334 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0625 0.0754 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0391 0.0457 0.0457
Giardia lamblia Alanyl dipeptidyl peptidase 0.0625 0.0754 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0625 0.0754 0.0754
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0113 0.0103 0.0103
Brugia malayi prolyl oligopeptidase family protein 0.0625 0.0754 0.0754
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.265 0.3334 1
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.0116 0.0116
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.7881 1 1

Activities

Activity type Activity value Assay description Source Reference
K ass (binding) = 1300000 l M-1 Inhibitory activity against the human alpha-thrombin ChEMBL. 10509932
K ass (binding) = 1300000 l M-1 Inhibitory activity against the human alpha-thrombin ChEMBL. 10509932

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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