Detailed information for compound 1852997

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 225.246 | Formula: C13H11N3O
  • H donors: 1 H acceptors: 2 LogP: 1.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(Cc2ccccn2)[nH]c2c1cccc2
  • InChi: 1S/C13H11N3O/c17-13-11-6-1-2-7-12(11)15-16(13)9-10-5-3-4-8-14-10/h1-8,15H,9H2
  • InChiKey: NZOJCPNWISMMAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
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
Trypanosoma cruzi casein kinase II, putative 0.4221 1 1
Echinococcus granulosus acetylcholinesterase 0.0202 0.0248 0.0146
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Giardia lamblia Kinase, CMGC CK2 0.4221 1 1
Plasmodium vivax unspecified product 0.4221 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Echinococcus multilocularis acetylcholinesterase 0.0202 0.0248 0.0146
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Echinococcus granulosus carboxylesterase 5A 0.0202 0.0248 0.0146
Brugia malayi casein kinase II, putaitve 0.0672 0.1388 0.1169
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.4221 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.23 0.5338 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Loa Loa (eye worm) casein kinase II 0.0672 0.1388 0.1169
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.23 0.5338 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Echinococcus multilocularis casein kinase ii subunit alpha 0.4221 1 1
Echinococcus granulosus acetylcholinesterase 0.0202 0.0248 0.0146
Brugia malayi Csnk2b protein 0.23 0.5338 0.5219
Entamoeba histolytica casein kinase, putative 0.4221 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Schistosoma mansoni casein kinase II beta subunit 0.23 0.5338 0.5338
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Toxoplasma gondii CMGC kinase, CK2 family 0.4221 1 1
Echinococcus granulosus casein kinase ii subunit beta 0.23 0.5338 0.5289
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.23 0.5338 0.4586
Plasmodium falciparum casein kinase 2, alpha subunit 0.4221 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.23 0.5338 0.4586
Echinococcus multilocularis carboxylesterase 5A 0.0202 0.0248 0.0146
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Loa Loa (eye worm) Csnk2b protein 0.23 0.5338 0.5219
Echinococcus multilocularis casein kinase ii subunit beta 0.23 0.5338 0.5289
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.23 0.5338 0.4586
Schistosoma mansoni protein kinase 0.4221 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Echinococcus multilocularis acetylcholinesterase 0.0202 0.0248 0.0146
Echinococcus granulosus casein kinase ii subunit alpha 0.4221 1 1
Entamoeba histolytica protein kinase domain containing protein 0.4221 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.4221 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0202 0.0248 0.0248
Trichomonas vaginalis CMGC family protein kinase 0.4221 1 1
Trypanosoma brucei Casein kinase II 0.4221 1 1
Leishmania major casein kinase II, putative 0.4221 1 1
Schistosoma mansoni lipoxygenase 0.0142 0.0104 0.0104
Giardia lamblia Casein kinase II beta chain 0.23 0.5338 0.4586
Onchocerca volvulus Casein kinase II subunit beta homolog 0.23 0.5338 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 30 mg kg-1 Ex vivo inhibition of LTB4 production was measured in dog blood ChEMBL. 1848292
IC50 (functional) = 3.1 uM In vitro inhibition of LTB4 production was measured in rat blood ChEMBL. 1848292
IC50 (functional) = 67 uM In vitro inhibition of PGE-2 production was measured in rat blood ChEMBL. 1848292

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.