Detailed information for compound 1736387

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.46 | Formula: C21H20N2O4S
  • H donors: 0 H acceptors: 4 LogP: 3.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)C(=O)C(=O)N1CCCC1
  • InChi: 1S/C21H20N2O4S/c1-15-8-10-16(11-9-15)28(26,27)23-14-18(17-6-2-3-7-19(17)23)20(24)21(25)22-12-4-5-13-22/h2-3,6-11,14H,4-5,12-13H2,1H3
  • InChiKey: CYZXKUBMNCJQGD-UHFFFAOYSA-N  

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

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
Trypanosoma cruzi Lipase (class 3), putative 0.0034 0.0058 0.0056
Onchocerca volvulus 0.0034 0.0058 0.0058
Toxoplasma gondii lipase 0.0034 0.0058 0.5
Trypanosoma cruzi lipase-like protein, putative 0.0034 0.0058 0.0056
Leishmania major lipase domain protein, putative 0.0034 0.0058 0.0056
Leishmania major hypothetical protein, conserved 0.0034 0.0058 0.0056
Schistosoma mansoni lipoxygenase 0.01 0.0427 0.6387
Trichomonas vaginalis lipase containing protein, putative 0.1797 1 1
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0058 1
Leishmania major hypothetical protein, conserved 0.0034 0.0058 0.0056
Schistosoma mansoni lipase 0.0034 0.0058 0.0872
Trypanosoma brucei lipase domain protein, putative 0.1797 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0178 0.0178
Trypanosoma cruzi lipase domain protein, putative 0.0034 0.0058 0.0056
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0003 0.0003
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0034 0.0058 0.0058
Brugia malayi Cytochrome P450 family protein 0.0024 0.0003 0.0003
Brugia malayi Lipase family protein 0.0034 0.0058 0.0058
Giardia lamblia hypothetical protein 0.0034 0.0058 0.5
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Trypanosoma brucei Lipase (class 3), putative 0.0034 0.0058 0.0056
Leishmania major hypothetical protein, unknown function 0.0034 0.0058 0.0056
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Brugia malayi Cytochrome P450 family protein 0.0024 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Giardia lamblia Hypothetical protein 0.0034 0.0058 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.1797 1 1
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Brugia malayi Lipase family protein 0.0034 0.0058 0.0058
Leishmania major hypothetical protein, conserved 0.1797 1 1
Loa Loa (eye worm) lipase 0.0034 0.0058 0.0058
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Loa Loa (eye worm) CYP4Cod1 0.0024 0.0003 0.0003
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0058 0.0056
Loa Loa (eye worm) lipase 0.0034 0.0058 0.0058
Trypanosoma brucei Triglyceride lipase, putative 0.0034 0.0058 0.0056
Schistosoma mansoni lipoxygenase 0.0142 0.0669 1
Loa Loa (eye worm) lipase 0.1797 1 1
Leishmania major hypothetical protein, unknown function 0.0034 0.0058 0.0056
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0669 0.0669
Onchocerca volvulus 0.0034 0.0058 0.0058
Trypanosoma cruzi hypothetical protein, conserved 0.1797 1 1
Leishmania major hypothetical protein, conserved 0.0034 0.0058 0.0056
Trypanosoma brucei lipase domain protein, putative 0.1797 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.1797 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0034 0.0058 0.0056
Brugia malayi Lipase family protein 0.0034 0.0058 0.0058
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0872 0.4781 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0003 0.0003
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0058 0.0056
Leishmania major lipase, putative 0.0034 0.0058 0.0056
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0034 0.0058 0.0058
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Toxoplasma gondii lipase 0.0034 0.0058 0.5
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Entamoeba histolytica lipase, putative 0.0034 0.0058 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0669 0.0669
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Trypanosoma cruzi lipase domain protein, putative 0.0034 0.0058 0.0056
Brugia malayi Lipase family protein 0.0034 0.0058 0.0058
Entamoeba histolytica lipase, putative 0.0034 0.0058 0.5
Trypanosoma cruzi Triglyceride lipase, putative 0.0034 0.0058 0.0056
Leishmania major lipase precursor-like protein 0.0034 0.0058 0.0056
Trypanosoma brucei Triglyceride lipase, putative 0.0034 0.0058 0.0056
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.1797 1 1
Leishmania major class 3 lipase, putative 0.0034 0.0058 0.0056
Leishmania major lipase, putative;with=GeneDB:LinJ31_V3.0860 0.0034 0.0058 0.0056
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Giardia lamblia Hypothetical protein 0.0034 0.0058 0.5
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Giardia lamblia Hypothetical protein 0.0034 0.0058 0.5
Entamoeba histolytica lipase, putative 0.0034 0.0058 0.5
Toxoplasma gondii lipase 0.0034 0.0058 0.5
Toxoplasma gondii lipase 0.0034 0.0058 0.5
Trypanosoma brucei triacylglycerol lipase, putative 0.0034 0.0058 0.0056
Onchocerca volvulus 0.1797 1 1
Onchocerca volvulus 0.0034 0.0058 0.0058
Entamoeba histolytica lipase, putative 0.0034 0.0058 0.5
Plasmodium falciparum lipase, putative 0.0034 0.0058 1
Brugia malayi Cytochrome P450 family protein 0.0055 0.0178 0.0178
Entamoeba histolytica hypothetical protein 0.0034 0.0058 0.5
Trypanosoma brucei lipase, putative 0.0034 0.0058 0.0056
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0858 0.4703 0.5
Trypanosoma brucei lipase domain protein, putative 0.0034 0.0058 0.0056
Trypanosoma brucei lipase-like protein, putative 0.0034 0.0058 0.0056
Giardia lamblia hypothetical protein 0.0034 0.0058 0.5
Trypanosoma cruzi lipase, putative 0.0034 0.0058 0.0056
Trichomonas vaginalis lipase containing protein, putative 0.1797 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0058 0.0056

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 uM Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis ChEMBL. 23337599
Inhibition (binding) = 0.9 % Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate at 0.01 uM after 5 mins by spectrophotometric analysis ChEMBL. 23337599
Inhibition (binding) = 27.8 % Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate at 0.1 uM after 5 mins by spectrophotometric analysis ChEMBL. 23337599
Inhibition (binding) = 63.8 % Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate at 1 uM after 5 mins by spectrophotometric analysis ChEMBL. 23337599
Inhibition (binding) = 95.4 % Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate at 10 uM after 5 mins by spectrophotometric analysis ChEMBL. 23337599
Ka (binding) = 1.2 10'5/uL Binding affinity to 5LOX (unknown origin) by mass spectrophotometric analysis ChEMBL. 23337599

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.