Detailed information for compound 14397

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.338 | Formula: C16H17N5O2
  • H donors: 2 H acceptors: 2 LogP: 1.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC/C(=N\Nc2ccccc2)/c2n1c(=O)c(cn2)C(=O)N
  • InChi: 1S/C16H17N5O2/c1-10-7-8-13(20-19-11-5-3-2-4-6-11)15-18-9-12(14(17)22)16(23)21(10)15/h2-6,9-10,19H,7-8H2,1H3,(H2,17,22)/b20-13+
  • InChiKey: PSRIXNKSRSLTAO-DEDYPNTBSA-N  


Substructure search Similarity search

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
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0263 1
Schistosoma mansoni hypothetical protein 0.0183 0.2416 0.2285
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0345 0.4946 0.4858
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0334 0.0167
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0669 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0318 0.4529 0.4225
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0345 0.4946 0.0762
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0669 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0334 0.0167
Onchocerca volvulus 0.0669 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0263 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0345 0.4946 0.4665
Schistosoma mansoni hypothetical protein 0.0331 0.472 0.4629
Trichomonas vaginalis conserved hypothetical protein 0.0318 0.4529 0.5
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0412 0.599 0.5988
Brugia malayi hypothetical protein 0.0318 0.4529 0.4526
Schistosoma mansoni single-minded 0.0052 0.0383 0.0217
Brugia malayi bHLH-PAS transcription factor 0.0039 0.017 0.0165
Echinococcus granulosus geminin 0.0183 0.2416 0.2285
Onchocerca volvulus 0.0559 0.8284 0.8254
Brugia malayi orotate phosphoribosyltransferase family protein 0.0062 0.0527 0.0521
Echinococcus multilocularis thymidylate synthase 0.0669 1 1
Brugia malayi PAS domain containing protein 0.0052 0.0383 0.0378
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0334 0.0167
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.0383 0.0217
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0334 0.0167
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0263 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.2311 0.2307
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0345 0.4946 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0669 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0334 0.0167
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0334 0.0167
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0669 1 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0345 0.4946 0.4665
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0669 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0669 1 1
Loa Loa (eye worm) thymidylate synthase 0.0669 1 1
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0062 0.0527 0.0527
Brugia malayi Protein kinase domain containing protein 0.0412 0.599 0.5988
Brugia malayi hypothetical protein 0.0039 0.017 0.0164
Brugia malayi hypoxia-induced factor 1 0.0162 0.2098 0.2094
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0263 1
Trypanosoma brucei RNA helicase, putative 0.0331 0.472 0.472
Echinococcus granulosus uridine 5' monophosphate synthase 0.0062 0.0527 0.0363
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0263 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0162 0.2098 0.2094
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0334 0.0329
Echinococcus granulosus thymidylate synthase 0.0669 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0345 0.4946 0.4858
Schistosoma mansoni hypothetical protein 0.0183 0.2416 0.2285
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0334 0.0167
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0669 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0669 1 1
Echinococcus multilocularis geminin 0.0183 0.2416 0.2285
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0334 0.0329
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0669 1 1
Wolbachia endosymbiont of Brugia malayi orotidine-5'-phosphate decarboxylase 0.0621 0.9246 1
Mycobacterium ulcerans thymidylate synthase 0.0669 1 1
Brugia malayi hypothetical protein 0.0176 0.2311 0.2307
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0062 0.0527 0.0363
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0062 0.0527 0.0363
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0062 0.0527 0.0521
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0345 0.4946 0.4858
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0062 0.0527 0.0363

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) > 1000 uM kg-1 Inhibition of rat passive cutaneous anaphylaxis(PCA) reaction was determined after oral administration ChEMBL. 6183427

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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