Detailed information for compound 920548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.356 | Formula: C19H15N5
  • H donors: 1 H acceptors: 3 LogP: 3.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(/C=C/c2ccccc2)nc2c1nn(c2)c1ccccc1
  • InChi: 1S/C19H15N5/c20-19-18-16(13-24(23-18)15-9-5-2-6-10-15)21-17(22-19)12-11-14-7-3-1-4-8-14/h1-13H,(H2,20,21,22)/b12-11+
  • InChiKey: LJQDDLDNPRPDEF-VAWYXSNFSA-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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.033 0.2673 0.1674
Brugia malayi Dihydrofolate reductase 0.1191 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1191 1 1
Schistosoma mansoni dihydrofolate reductase 0.1191 1 1
Onchocerca volvulus 0.033 0.2673 0.5
Brugia malayi hypothetical protein 0.0025 0.0075 0.0075
Echinococcus multilocularis dihydrofolate reductase 0.1191 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.12 0.5
Brugia malayi thymidylate synthase 0.033 0.2673 0.2673
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0868 0.7257 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0868 0.7257 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1191 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0868 0.7257 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.015 0.0075
Echinococcus granulosus dihydrofolate reductase 0.1191 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1191 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0868 0.7257 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0282 0.0282
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0868 0.7257 1
Chlamydia trachomatis dihydrofolate reductase 0.1191 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0157 0.12 0.1566
Loa Loa (eye worm) thymidylate synthase 0.033 0.2673 0.2618
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.033 0.2673 0.2562
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0868 0.7257 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0282 0.0209
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0049 0.0282 0.0209
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1191 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0282 0.0282
Brugia malayi hypothetical protein 0.0157 0.12 0.12

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 7 % Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level at 1 uM by scintillation counting analysis ChEMBL. 25063944
Inhibition (binding) = 21 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells at 1 uM by scintillation counting analysis relative to control ChEMBL. 25063944
Inhibition (binding) = 25 % Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells at 1 uM by scintillation counting analysis relative to control ChEMBL. 25063944
Ki (binding) = 480 nM Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis ChEMBL. 25063944

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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