Detailed information for compound 1062133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.873 | Formula: C21H24ClNO4
  • H donors: 1 H acceptors: 2 LogP: 2.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCN1CCC[C@@H]1COc1ccc(cc1)Oc1ccc(cc1)Cl
  • InChi: 1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1
  • InChiKey: PVCTYSQBVIGZRU-QGZVFWFLSA-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 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
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 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
Echinococcus granulosus leukotriene A 4 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
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative 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
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
Brugia malayi Inositol-1 0.0036 0.0336 0.0416
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.2937 0.2926
Loa Loa (eye worm) hypothetical protein 0.0059 0.1077 0.13
Echinococcus granulosus single minded 2 0.0035 0.0306 0.0291
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0816 0.1039
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.1512 0.1498
Schistosoma mansoni lipoxygenase 0.0116 0.2937 0.3534
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0306 0.0377
Onchocerca volvulus 0.0053 0.0897 1
Loa Loa (eye worm) hypothetical protein 0.016 0.4391 0.5301
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0059 0.1092 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0336 0.0321
Echinococcus multilocularis survival motor neuron protein 1 0.0262 0.7716 0.7712
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0738 0.0874
Onchocerca volvulus 0.0048 0.0738 0.8195
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0059 0.1092 0.6426
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.1512 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.1512 0.1825
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.8282 0.8279
Echinococcus multilocularis geminin 0.0173 0.4812 0.4804
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.2937 0.2926
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.1092 0.1301
Schistosoma mansoni inositol monophosphatase 0.0036 0.0336 0.0387
Brugia malayi hypoxia-induced factor 1 0.0148 0.3985 0.5154
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0059 0.1092 0.6426
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0059 0.1092 0.6426
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0016 0.0019
Echinococcus granulosus survival motor neuron protein 1 0.0262 0.7716 0.7712
Leishmania major protein kinase, putative 0.0059 0.1092 0.6426
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0336 0.5
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0059 0.1092 0.6426
Schistosoma mansoni hypothetical protein 0.0173 0.4812 0.5802
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1512 1
Echinococcus granulosus hypothetical protein 0.0059 0.1077 0.1063
Echinococcus multilocularis dual specificity protein kinase clk2 0.0059 0.1092 0.1077
Loa Loa (eye worm) hypothetical protein 0.0048 0.0738 0.0891
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0059 0.1092 0.6426
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.1092 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0336 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0289 0.0354
Schistosoma mansoni hypothetical protein 0.0053 0.0897 0.1066
Schistosoma mansoni lipoxygenase 0.0081 0.1797 0.2155
Echinococcus multilocularis tumor protein p63 0.0331 1 1
Brugia malayi Protein kinase domain containing protein 0.0059 0.1092 0.1397
Brugia malayi hypothetical protein 0.0262 0.7716 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0816 0.0985
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0306 0.0291
Loa Loa (eye worm) inositol-1 0.0036 0.0336 0.0406
Schistosoma mansoni single-minded 0.0048 0.0712 0.0842
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0897 0.1144
Onchocerca volvulus 0.0035 0.0306 0.3293
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0059 0.1092 0.6426
Brugia malayi hypothetical protein 0.016 0.4391 0.5682
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0517 0.0502
Plasmodium falciparum protein serine/threonine kinase-1 0.0059 0.1092 0.5
Leishmania major protein kinase, putative 0.0059 0.1092 0.6426
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.3985 0.4811
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.1092 0.1301
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.8282 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0059 0.1092 0.1077
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1512 1
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0517 0.0502
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0816 0.1039
Echinococcus multilocularis 0.0059 0.1077 0.1063
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.8282 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.1512 0.1943
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1512 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0336 0.0321
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.8282 0.8279
Schistosoma mansoni hypothetical protein 0.0173 0.4812 0.5802
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0016 0.0019
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0059 0.1092 0.1318
Giardia lamblia Kinase, CMGC CLK 0.0059 0.1092 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0019
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.7716 0.9316
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.1512 0.181
Schistosoma mansoni inositol monophosphatase 0.0036 0.0336 0.0387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0816 0.0985
Plasmodium vivax serine/threonine kinase-1, putative 0.0059 0.1092 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0712 0.0842
Brugia malayi PAS domain containing protein 0.0048 0.0712 0.0904
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.1512 1
Schistosoma mansoni hypothetical protein 0.0035 0.0289 0.033
Schistosoma mansoni survival motor neuron protein 0.0053 0.0897 0.1066
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.1512 0.1498
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0212 0.5
Echinococcus granulosus geminin 0.0173 0.4812 0.4804
Loa Loa (eye worm) hypothetical protein 0.0035 0.0289 0.0348
Brugia malayi hypothetical protein 0.0128 0.3348 0.4328

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33 nM Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA ChEMBL. 19950900
IC50 (functional) = 0.0373 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
IC50 (binding) = 0.0685 uM Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE ChEMBL. 19618939
IC50 (binding) = 0.0708 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

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

2 literature references were collected for this gene.

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