Detailed information for compound 422632

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.331 | Formula: C17H14N6O3
  • H donors: 2 H acceptors: 3 LogP: 1.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1c(cccc1C(=N)N)c1onc(c1)c1cccc(c1)C(=N)N
  • InChi: 1S/C17H14N6O3/c18-16(19)10-4-1-3-9(7-10)13-8-14(26-22-13)11-5-2-6-12(17(20)21)15(11)23(24)25/h1-8H,(H3,18,19)(H3,20,21)
  • InChiKey: PENIYGQNRSROHA-UHFFFAOYSA-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
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.00871591 0.00351412 0.00351412
Onchocerca volvulus 0.00871591 0.00351412 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni neuropeptide receptor 0.00871591 0.00351412 0.00351412
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0381147 1 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni biogenic amine receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni hypothetical protein 0.00871591 0.00351412 0.00351412
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.00871591 0.00351412 0.00351412
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0381147 1 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0381147 1 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0381147 1 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni histamine h1 receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.00871591 0.00351412 0.00351412
Onchocerca volvulus 0.00871591 0.00351412 0.5
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0381147 1 1
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni hypothetical protein 0.00871591 0.00351412 0.00351412
Schistosoma mansoni adenoreceptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni neuropeptide f receptor 76f 0.00871591 0.00351412 0.00351412
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0381147 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.00871591 0.00351412 0.00351412
Brugia malayi glucose-6-phosphate dehydrogenase 0.0381147 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni amine GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni neuropeptide F-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni biogenic amine receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni amine GPCR 0.00871591 0.00351412 0.00351412
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0381147 1 0.5
Schistosoma mansoni hypothetical protein 0.00871591 0.00351412 0.00351412
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.00871591 0.00351412 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.00871591 0.00351412 0.00351412
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.00871591 0.00351412 0.00351412
Onchocerca volvulus 0.00871591 0.00351412 0.5
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0381147 1 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni neuropeptide receptor 0.00871591 0.00351412 0.00351412
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0381147 1 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0118445 0.109559 0.0192116
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0381147 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.00871591 0.00351412 0.00351412
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0381147 1 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0149403 0.214492 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.00871591 0.00351412 0.00351412
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0381147 1 0.5
Schistosoma mansoni myosin xvIII 0.00871591 0.00351412 0.00351412
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0381147 1 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni peptide (allatostatin)-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni growth hormone secretagogue receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni biogenic amine receptor 0.00871591 0.00351412 0.00351412
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0132509 0.157231 0.154259
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Loa Loa (eye worm) hypothetical protein 0.00891859 0.0103839 0.006894
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni biogenic amine (5HT) receptor 0.00871591 0.00351412 0.00351412
Loa Loa (eye worm) hypothetical protein 0.0135573 0.167615 0.164679
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni neuropeptide receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni opsin-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni biogenic amine (dopamine) receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni alpha-1 adrenergic receptor 0.00871591 0.00351412 0.00351412
Onchocerca volvulus Neuropeptide F receptor homolog 0.00871591 0.00351412 0.5
Schistosoma mansoni opsin-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni biogenic amine (dopamine) receptor 0.00871591 0.00351412 0.00351412
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0381147 1 0.5
Schistosoma mansoni hypothetical protein 0.00871591 0.00351412 0.00351412
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni amine GPCR 0.00871591 0.00351412 0.00351412
Onchocerca volvulus 0.00871591 0.00351412 0.5
Loa Loa (eye worm) hypothetical protein 0.0126592 0.137176 0.134133
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0381147 1 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.00871591 0.00351412 0.00351412
Schistosoma mansoni amine GPCR 0.00871591 0.00351412 0.00351412
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0381147 1 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni amine GPCR 0.00871591 0.00351412 0.00351412
Schistosoma mansoni neuropeptide receptor 0.00871591 0.00351412 0.00351412
Onchocerca volvulus 0.00871591 0.00351412 0.5
Schistosoma mansoni opsin-like receptor 0.00871591 0.00351412 0.00351412
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0381147 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 334.3 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 17439202
IC50 (functional) = 334.3 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 17439202
IC50 (functional) = 1628.3 nM Antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 17439202
IC50 (functional) = 1628.3 nM Antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 17439202
IC50 (ADMET) = 9.8 uM Cytotoxicity against rat L6 cells ChEMBL. 17439202

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17439202
Trypanosoma brucei gambiense 17439202

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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