Detailed information for compound 57567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 258.339 | Formula: C14H14N2OS
  • H donors: 1 H acceptors: 1 LogP: 2.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NN(CC1Cc1cccs1)c1ccccc1
  • InChi: 1S/C14H14N2OS/c17-14-11(9-13-7-4-8-18-13)10-16(15-14)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,15,17)
  • InChiKey: CHPXCBUSISLBJN-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
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 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
Echinococcus granulosus arachidonate 5 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
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
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0675 0.7986 0.7986
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0675 0.7986 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0675 0.7986 0.7857
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0675 0.7986 1
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0223 0.1715 0.1184
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0223 0.1715 0.2147
Loa Loa (eye worm) hypothetical protein 0.082 1 1
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0675 0.7986 0.7857
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.082 1 1
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0675 0.7986 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0223 0.1715 0.2147
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.082 1 1
Toxoplasma gondii DNA polymerase family B protein 0.0223 0.1715 0.2147
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0223 0.1715 0.1709
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0223 0.1715 0.2147
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.082 1 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0223 0.1715 0.2147
Trichomonas vaginalis DNA polymerase II, putative 0.0223 0.1715 0.2147
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0223 0.1715 0.1184
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0223 0.1715 0.1184
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0223 0.1715 0.1184
Loa Loa (eye worm) hypothetical protein 0.0124 0.034 0.034
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0675 0.7986 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0124 0.034 0.0426
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0223 0.1715 0.2147
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0675 0.7986 1
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0124 0.034 0.0426
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0223 0.1715 0.2147
Brugia malayi DNA polymerase delta catalytic subunit 0.0675 0.7986 0.7569
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0223 0.1715 0.1184
Loa Loa (eye worm) hypothetical protein 0.0124 0.034 0.034
Schistosoma mansoni lipoxygenase 0.0142 0.0601 0.0595
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0223 0.1715 0.2147
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0675 0.7986 1
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0675 0.7986 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0551 0.6271 0.7853
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0223 0.1715 0.2147
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0223 0.1715 0.2147
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0223 0.1715 0.1709
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0675 0.7986 1
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0124 0.034 0.034
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0223 0.1715 0.1709
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0675 0.7986 1
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0223 0.1715 0.2147
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0675 0.7986 0.7985
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0223 0.1715 0.1184
Loa Loa (eye worm) hypothetical protein 0.0223 0.1715 0.1715
Toxoplasma gondii DNA polymerase 0.0675 0.7986 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM In vitro inhibition of rat 5-Lipoxygenase ChEMBL. 1903450
IC50 (binding) = 0.14 uM In vitro inhibition of rat 5-Lipoxygenase ChEMBL. 1903450
logP (ADMET) = 2.476 Partition coefficient (logP) ChEMBL. 1903450

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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