Detailed information for compound 77961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.418 | Formula: C20H25NO2
  • H donors: 1 H acceptors: 2 LogP: 4.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1ccc(cc1)C(C(=O)N(Cc1ccccc1)O)C)C
  • InChi: 1S/C20H25NO2/c1-15(2)13-17-9-11-19(12-10-17)16(3)20(22)21(23)14-18-7-5-4-6-8-18/h4-12,15-16,23H,13-14H2,1-3H3
  • InChiKey: KFUBYWSSFRHYLT-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
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Rattus norvegicus Arachidonate 12-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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase Arachidonate 12-lipoxygenase   663 aa 581 aa 24.3 %
Echinococcus multilocularis arachidonate 5 lipoxygenase Arachidonate 12-lipoxygenase   663 aa 581 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni lipoxygenase 0.0223 0.513 0.3043
Loa Loa (eye worm) IMP dehydrogenase 1 0.0167 0.3 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0167 0.3 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0167 0.3 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0167 0.3 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0167 0.3 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0167 0.3 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0157 0.2625 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0167 0.3 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0167 0.3 1
Leishmania major guanosine monophosphate reductase 0.0167 0.3 0.5
Trypanosoma cruzi GMP reductase 0.0167 0.3 0.5
Trypanosoma brucei GMP reductase 0.0167 0.3 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0167 0.3 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0352 1 1
Trypanosoma cruzi GMP reductase 0.0167 0.3 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0167 0.3 1
Schistosoma mansoni lipoxygenase 0.0352 1 1
Toxoplasma gondii IMP dehydrogenas 0.0167 0.3 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0157 0.2625 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0167 0.3 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase ChEMBL. 2502629
IC50 (binding) = 1 uM In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase ChEMBL. 2502629
IC50 (binding) = 2 uM Invitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase ChEMBL. 2502629
IC50 (binding) = 2 uM Invitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase ChEMBL. 2502629
IC50 (binding) = 5 uM Invitro inhibition of rat platelet 12-lipoxygenase ChEMBL. 2502629
IC50 (binding) = 5 uM Invitro inhibition of rat platelet 12-lipoxygenase ChEMBL. 2502629
Inhibition (binding) = 20 % Invitro inhibitory activity against rat polymorphonuclear leukocyte Prostaglandin G/H synthase at 100 microM ChEMBL. 2502629
Inhibition (binding) = 20 % Invitro inhibitory activity against rat polymorphonuclear leukocyte Prostaglandin G/H synthase at 100 microM ChEMBL. 2502629

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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