Detailed information for compound 1060474

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-/m0/s1
  • InChiKey: PVCTYSQBVIGZRU-KRWDZBQOSA-N  

Network

Hover on a compound node to display the structore

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
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
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
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
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
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0059 0.1092 0.6426
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0712 0.0842
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.1512 0.181
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0517 0.0502
Echinococcus granulosus dual specificity protein kinase clk2 0.0059 0.1092 0.1077
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0738 0.0874
Schistosoma mansoni lipoxygenase 0.0081 0.1797 0.2155
Brugia malayi hypothetical protein 0.0262 0.7716 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.1512 0.1498
Loa Loa (eye worm) hypothetical protein 0.016 0.4391 0.5301
Echinococcus granulosus geminin 0.0173 0.4812 0.4804
Plasmodium falciparum protein serine/threonine kinase-1 0.0059 0.1092 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0016 0.0019
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0019
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.8282 0.8279
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0306 0.0291
Brugia malayi Inositol-1 0.0036 0.0336 0.0416
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.2937 0.2926
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.1512 0.1943
Plasmodium vivax serine/threonine kinase-1, putative 0.0059 0.1092 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0336 0.0321
Schistosoma mansoni inositol monophosphatase 0.0036 0.0336 0.0387
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1512 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0306 0.0377
Loa Loa (eye worm) inositol-1 0.0036 0.0336 0.0406
Loa Loa (eye worm) hypothetical protein 0.0035 0.0289 0.0348
Leishmania major protein kinase, putative 0.0059 0.1092 0.6426
Brugia malayi Protein kinase domain containing protein 0.0059 0.1092 0.1397
Echinococcus granulosus single minded 2 0.0035 0.0306 0.0291
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.8282 1
Schistosoma mansoni survival motor neuron protein 0.0053 0.0897 0.1066
Echinococcus multilocularis 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
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0059 0.1092 0.6426
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0336 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1512 1
Schistosoma mansoni lipoxygenase 0.0116 0.2937 0.3534
Echinococcus multilocularis geminin 0.0173 0.4812 0.4804
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0059 0.1092 0.1318
Brugia malayi hypothetical protein 0.016 0.4391 0.5682
Loa Loa (eye worm) hypothetical protein 0.0051 0.0816 0.0985
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.8282 0.8279
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1512 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0336 0.0387
Schistosoma mansoni hypothetical protein 0.0173 0.4812 0.5802
Onchocerca volvulus 0.0053 0.0897 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1077 0.13
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0212 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0059 0.1092 1
Brugia malayi hypoxia-induced factor 1 0.0148 0.3985 0.5154
Onchocerca volvulus 0.0048 0.0738 0.8195
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0059 0.1092 0.6426
Loa Loa (eye worm) hypothetical protein 0.0262 0.7716 0.9316
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.1092 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0816 0.1039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0816 0.0985
Echinococcus multilocularis survival motor neuron protein 1 0.0262 0.7716 0.7712
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0016 0.0019
Brugia malayi hypothetical protein 0.0128 0.3348 0.4328
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0059 0.1092 0.6426
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0336 0.5
Onchocerca volvulus 0.0035 0.0306 0.3293
Echinococcus multilocularis 0.0059 0.1077 0.1063
Echinococcus granulosus hypothetical protein 0.0059 0.1077 0.1063
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0336 0.0321
Schistosoma mansoni hypothetical protein 0.0035 0.0289 0.033
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.1512 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.3985 0.4811
Schistosoma mansoni hypothetical protein 0.0053 0.0897 0.1066
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0897 0.1144
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.1092 0.1301
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0816 0.1039
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0289 0.0354
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0517 0.0502
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.2937 0.2926
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.1512 0.1825
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.1512 1
Schistosoma mansoni single-minded 0.0048 0.0712 0.0842
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.1092 0.1301
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.8282 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0738 0.0891
Echinococcus multilocularis dual specificity protein kinase clk2 0.0059 0.1092 0.1077
Brugia malayi PAS domain containing protein 0.0048 0.0712 0.0904
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0059 0.1092 0.6426
Schistosoma mansoni hypothetical protein 0.0173 0.4812 0.5802
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0059 0.1092 0.6426
Giardia lamblia Kinase, CMGC CLK 0.0059 0.1092 0.5
Leishmania major protein kinase, putative 0.0059 0.1092 0.6426
Echinococcus granulosus survival motor neuron protein 1 0.0262 0.7716 0.7712
Echinococcus multilocularis tumor protein p63 0.0331 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37 nM Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA ChEMBL. 19950900
IC50 (binding) = 47 nM Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS ChEMBL. 19950900
Inhibition (binding) > 50 % Inhibition of APN at 10 uM ChEMBL. 19950900
Inhibition (binding) > 50 % Inhibition of LRAP at 10 uM ChEMBL. 19950900
Inhibition (binding) > 50 % Inhibition of PILS at 10 uM ChEMBL. 19950900
Inhibition (binding) > 50 % Inhibition of APP1 at 10 uM ChEMBL. 19950900
Inhibition (binding) > 50 % Inhibition of APA at 10 uM ChEMBL. 19950900
Inhibition (binding) > 50 % Inhibition of human ERG channel ChEMBL. 19950900
Inhibition (ADMET) < 50 % Inhibition of human CYP1A2 at 10 uM ChEMBL. 19950900
Inhibition (ADMET) < 50 % Inhibition of human CYP2C9 at 10 uM ChEMBL. 19950900
Inhibition (ADMET) < 50 % Inhibition of human CYP2C19 at 10 uM ChEMBL. 19950900
Inhibition (ADMET) < 50 % Inhibition of CYP2D6 ChEMBL. 19950900
Inhibition (ADMET) < 50 % Inhibition of human CYP3A4 at 10 uM ChEMBL. 19950900
Kd (binding) = 25 nM Binding affinity to human recombinant LTA4H by isothermal calorimetry ChEMBL. 19950900

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.