Detailed information for compound 158023

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.412 | Formula: C20H21N5O3
  • H donors: 1 H acceptors: 4 LogP: 1.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC(=NN1CCc1nc2c([nH]1)N(C)C(=O)C(C2=O)C)c1ccccc1
  • InChi: 1S/C20H21N5O3/c1-12-18(27)17-19(24(2)20(12)28)22-15(21-17)10-11-25-16(26)9-8-14(23-25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,22)
  • InChiKey: SAPRVVAXKGNCFI-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 adenosine A1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0271 0.0518 0.5
Loa Loa (eye worm) aminopeptidase N 0.0271 0.0518 0.0518
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0271 0.0518 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0271 0.0518 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0052 0.0998
Trypanosoma cruzi aminopeptidase, putative 0.0271 0.0518 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Echinococcus multilocularis leukotriene A 4 hydrolase 0.5097 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Onchocerca volvulus 0.0271 0.0518 0.5
Toxoplasma gondii aminopeptidase N protein 0.0271 0.0518 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0271 0.0518 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0271 0.0518 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0056 0.0123
Loa Loa (eye worm) TATA binding protein associated factor 0.0271 0.0518 0.0518
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0063 0.0063
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0271 0.0518 0.0518
Trypanosoma brucei aminopeptidase, putative 0.0271 0.0518 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0271 0.0518 0.0518
Onchocerca volvulus 0.0271 0.0518 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0052 0.0998
Loa Loa (eye worm) hypothetical protein 0.0271 0.0518 0.0518
Trypanosoma brucei Aminopeptidase M1, putative 0.0271 0.0518 0.5
Echinococcus granulosus voltage gated potassium channel 0.001 0.0006 0.0006
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0056 0.0056
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.0006 0.0014
Brugia malayi Peptidase family M1 containing protein 0.0271 0.0518 0.1129
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.0006 0.0006
Brugia malayi hypothetical protein 0.0271 0.0518 0.1129
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.5097 1 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0271 0.0518 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0271 0.0518 1
Toxoplasma gondii aminopeptidase N, putative 0.0271 0.0518 0.5
Brugia malayi TATA binding protein associated factor 0.0271 0.0518 0.1129
Echinococcus multilocularis voltage gated potassium channel 0.001 0.0006 0.0006
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.0006 0.0006
Brugia malayi Peptidase family M1 containing protein 0.0271 0.0518 0.1129
Onchocerca volvulus 0.0271 0.0518 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0271 0.0518 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0271 0.0518 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0271 0.0518 0.0518
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0271 0.0518 0.0518
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0056 0.0056
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0271 0.0518 0.5
Schistosoma mansoni aminopeptidase A (M01 family) 0.0271 0.0518 0.0518
Trypanosoma cruzi aminopeptidase, putative 0.0271 0.0518 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0271 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0031 0.0047 0.0047
Loa Loa (eye worm) leukotriene A4 hydrolase 0.5097 1 1
Echinococcus granulosus aminopeptidase N 0.0271 0.0518 0.0518
Brugia malayi Peptidase family M1 containing protein 0.0271 0.0518 0.1129
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0271 0.0518 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0271 0.0518 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.0518 0.0518
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0056 0.0056
Brugia malayi hypothetical protein 0.2343 0.459 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0271 0.0518 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0271 0.0518 0.0518
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0271 0.0518 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0271 0.0518 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0271 0.0518 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0271 0.0518 0.0518
Mycobacterium ulcerans aminopeptidase N PepN 0.0271 0.0518 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0271 0.0518 0.5
Entamoeba histolytica aminopeptidase, putative 0.0271 0.0518 0.5
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0006 0.0006
Mycobacterium ulcerans aminopeptidase N PepN 0.0271 0.0518 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0063 0.0063
Brugia malayi hypothetical protein 0.0271 0.0518 0.1129
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0006 0.0006
Toxoplasma gondii aminopeptidase n, putative 0.0271 0.0518 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0271 0.0518 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0271 0.0518 1
Echinococcus multilocularis aminopeptidase N 0.0271 0.0518 0.0518

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.1 uM Binding affinity at adenosine A1 receptor. ChEMBL. 15139758
Ki (binding) = 6.1 uM Binding affinity at adenosine A1 receptor. ChEMBL. 15139758

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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