Detailed information for compound 991013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.444 | Formula: C20H25N5O3
  • H donors: 1 H acceptors: 3 LogP: 2.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c2nc([nH]c2c(=O)n(c1=O)C)c1cccc(c1)OCCN1CCCCC1
  • InChi: 1S/C20H25N5O3/c1-23-18-16(19(26)24(2)20(23)27)21-17(22-18)14-7-6-8-15(13-14)28-12-11-25-9-4-3-5-10-25/h6-8,13H,3-5,9-12H2,1-2H3,(H,21,22)
  • InChiKey: ZVUMUCRNXOYIMA-UHFFFAOYSA-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 adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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 follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.4085 0.4085
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.4085 0.4085
Echinococcus granulosus fatty acid amide hydrolase 1 0.0098 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.4085 0.4085
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6185 0.6185
Schistosoma mansoni fatty-acid amide hydrolase 0.0098 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6185 0.6185
Loa Loa (eye worm) TAR-binding protein 0.0065 0.6185 0.6185
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 1 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.292 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.6185 0.6185
Mycobacterium ulcerans amidase 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6185 0.6185
Mycobacterium ulcerans amidase 0.0012 0 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0012 0 0.5
Mycobacterium ulcerans amidase 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0037 0.292 0.292
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0012 0 0.5
Trypanosoma cruzi amidase, putative 0.0012 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.4085 0.4085
Mycobacterium ulcerans peptide amidase, GatA 0.0012 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0065 0.6185 0.6185
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.6185 0.6185
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.4085 0.4085
Leishmania major hypothetical protein, conserved 0.0012 0 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.292 0.5
Mycobacterium ulcerans amidase 0.0012 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.4085 0.4085
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6185 0.6185
Brugia malayi TAR-binding protein 0.0065 0.6185 0.6185
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.292 0.292
Echinococcus granulosus fatty acid amide hydrolase 1 0.0098 1 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0012 0 0.5
Schistosoma mansoni amidase 0.0098 1 1
Trypanosoma cruzi amidase, putative 0.0012 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0098 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.292 0.292
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.292 0.292
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.4085 0.4085
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0012 0 0.5
Brugia malayi RNA binding protein 0.0065 0.6185 0.6185
Loa Loa (eye worm) RNA binding protein 0.0065 0.6185 0.6185
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.292 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6185 0.6185
Echinococcus granulosus tar DNA binding protein 0.0065 0.6185 0.6185
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.4085 0.4085
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0 0.5
Mycobacterium ulcerans amidase 0.0012 0 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.4085 0.4085
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0098 1 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.292 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.292 0.292

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.8 uM Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting ChEMBL. 19036477
Ki (binding) = 2.1 uM Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting ChEMBL. 19036477

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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