Detailed information for compound 1834240

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.496 | Formula: C23H21N3O4S
  • H donors: 3 H acceptors: 4 LogP: 3.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)Nc1cccc2c1cncc2
  • InChi: 1S/C23H21N3O4S/c1-30-22-7-3-5-17(23(22)27)14-25-18-8-10-19(11-9-18)31(28,29)26-21-6-2-4-16-12-13-24-15-20(16)21/h2-13,15,25-27H,14H2,1H3
  • InChiKey: VCBTWOVZUMXUCE-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 12-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 662 aa 22.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.6588 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0052 0.6588 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0052 0.6588 0.6588
Echinococcus multilocularis fk506 binding protein 0.0052 0.6588 0.3302
Brugia malayi Matrixin family protein 0.0041 0.3972 0.603
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0052 0.6588 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0052 0.6588 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0052 0.6588 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0052 0.6588 1
Onchocerca volvulus Matrilysin homolog 0.0038 0.3178 1
Schistosoma mansoni immunophilin 0.0052 0.6588 0.6588
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0052 0.6588 0.5
Schistosoma mansoni immunophilin 0.0045 0.4906 0.4906
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0052 0.6588 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0038 0.3178 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.6588 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0052 0.6588 0.5
Loa Loa (eye worm) matrixin family protein 0.0041 0.3972 0.2329
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0052 0.6588 0.3302
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0052 0.6588 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.004 0.3802 0.3802
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0062 0.8811 0.7665
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.6588 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0052 0.6588 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.6588 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0052 0.6588 0.5
Trichomonas vaginalis immunophilin, putative 0.0052 0.6588 0.5
Leishmania major fk506-binding protein 1-like protein 0.0052 0.6588 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0052 0.6588 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0052 0.6588 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0052 0.6588 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0052 0.6588 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.4906 0.5068
Loa Loa (eye worm) FKBP5 protein 0.0052 0.6588 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0062 0.8811 0.7665
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0052 0.6588 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0052 0.6588 0.3302
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0052 0.6588 1
Schistosoma mansoni immunophilin 0.0052 0.6588 0.6588
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0052 0.6588 0.3302

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 uM Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis ChEMBL. 24393039
Inhibition (binding) = 70 % Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate at 25 uM by UV-vis spectrophotometric analysis relative to control ChEMBL. 24393039

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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