Detailed information for compound 1056696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.473 | Formula: C22H21NO2S
  • H donors: 1 H acceptors: 1 LogP: 4.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)c1cscc1)c1ccc(cc1)OC[C@H]1CCCN1
  • InChi: 1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
  • InChiKey: VUWFJUJWAWMRQN-HXUWFJFHSA-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 leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0111 0.2663 0.2663
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0589 0.0589
Echinococcus granulosus carbonic anhydrase 0.0111 0.2663 0.2204
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0204 0.6751 0.6751
Echinococcus multilocularis carbonic anhydrase 0.0111 0.2663 0.2204
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0204 0.6751 0.5
Schistosoma mansoni carbonic anhydrase 0.0111 0.2663 0.2204
Plasmodium falciparum carbonic anhydrase 0.0111 0.2663 0.5
Loa Loa (eye worm) RNA binding protein 0.0063 0.0589 0.0589
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0204 0.6751 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0204 0.6751 1
Echinococcus multilocularis carbonic anhydrase II 0.0204 0.6751 0.6547
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0204 0.6751 0.6547
Schistosoma mansoni carbonic anhydrase-related 0.0111 0.2663 0.2204
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0204 0.6751 0.6547
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0111 0.2663 0.3945
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0204 0.6751 1
Echinococcus granulosus carbonic anhydrase 0.0111 0.2663 0.2204
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.2663 0.3945
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0204 0.6751 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.2663 0.3945
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0589 0.0873
Loa Loa (eye worm) carbonic anhydrase 3 0.0204 0.6751 0.6751
Echinococcus multilocularis carbonic anhydrase 0.0111 0.2663 0.2204
Schistosoma mansoni hypothetical protein 0.0111 0.2663 0.2204
Brugia malayi TAR-binding protein 0.0063 0.0589 0.0873
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.2663 0.3945
Echinococcus granulosus carbonic anhydrase 0.0111 0.2663 0.2204
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0111 0.2663 0.2663
Loa Loa (eye worm) hypothetical protein 0.0111 0.2663 0.2663
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0111 0.2663 0.3945
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0589 0.0589
Echinococcus multilocularis carbonic anhydrase 0.0111 0.2663 0.2204
Brugia malayi RNA binding protein 0.0063 0.0589 0.0873
Leishmania major carbonic anhydrase-like protein 0.0204 0.6751 0.5
Brugia malayi hypothetical protein 0.0128 0.3428 0.5077
Toxoplasma gondii hypothetical protein 0.0111 0.2663 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0111 0.2663 0.2204
Loa Loa (eye worm) hypothetical protein 0.0111 0.2663 0.2663
Echinococcus granulosus carbonic anhydrase II 0.0204 0.6751 0.6547
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0111 0.2663 0.2204

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0805 uM Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE ChEMBL. 19618939
IC50 (binding) = 0.189 uM Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry ChEMBL. 19618939
IC50 (functional) = 4.58 uM Inhibition of ionomycin-stimulated LTB4 production in human whole blood treated 15 mins prior to ionomycin challenge measured after 30 mins of stimulation by enzyme-linked immunosorbent assay ChEMBL. 19618939

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19618939

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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