Detailed information for compound 203945

Basic information

Technical information
  • TDR Targets ID: 203945
  • Name: 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propy l-methylamino]propanoic acid
  • MW: 345.408 | Formula: C20H24FNO3
  • H donors: 1 H acceptors: 2 LogP: 1.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCC(=O)O)CCCOc1ccc(cc1)Cc1ccc(cc1)F
  • InChi: 1S/C20H24FNO3/c1-22(13-11-20(23)24)12-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,24)
  • InChiKey: RDQSRZBNHMILDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methyl-amino]propanoic acid
  • 3-[3-[4-(4-fluorobenzyl)phenoxy]propyl-methyl-amino]propionic acid

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
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
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
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
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
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0215 0.1336
Mycobacterium ulcerans carboxylesterase, LipT 0.0274 0.1613 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0274 0.1613 1
Mycobacterium tuberculosis Hypothetical protein 0.0049 0.0215 0.0305
Echinococcus granulosus carboxylesterase 5A 0.1619 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0042 0.0172 0.0172
Echinococcus multilocularis para nitrobenzyl esterase 0.0274 0.1613 0.1613
Brugia malayi glutaminase DH11.1 0.0264 0.1554 0.1554
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0274 0.1613 0.1613
Loa Loa (eye worm) glutaminase 2 0.0264 0.1554 0.1554
Onchocerca volvulus 0.0104 0.0555 0.344
Onchocerca volvulus 0.0274 0.1613 1
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.015 0.015
Loa Loa (eye worm) carboxylesterase 0.1619 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0146 0.0819 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.0819 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.013 0.013
Brugia malayi Carboxylesterase family protein 0.1619 1 1
Loa Loa (eye worm) hypothetical protein 0.1619 1 1
Brugia malayi thymidylate synthase 0.0104 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Echinococcus multilocularis acetylcholinesterase 0.1619 1 1
Mycobacterium ulcerans glutaminase 0.0264 0.1554 0.9635
Mycobacterium tuberculosis Carboxylesterase LipT 0.0274 0.1613 1
Chlamydia trachomatis dihydrofolate reductase 0.0042 0.0172 0.5
Echinococcus granulosus dihydrofolate reductase 0.0042 0.0172 0.0172
Brugia malayi hypothetical protein 0.0274 0.1613 0.1613
Loa Loa (eye worm) carboxylesterase 0.0274 0.1613 0.1613
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.013 0.013
Schistosoma mansoni dihydrofolate reductase 0.0042 0.0172 0.0172
Loa Loa (eye worm) carboxylesterase 0.0274 0.1613 0.1613
Brugia malayi Carboxylesterase family protein 0.0274 0.1613 0.1613
Brugia malayi Carboxylesterase family protein 0.0274 0.1613 0.1613
Schistosoma mansoni gliotactin 0.0274 0.1613 0.1613
Brugia malayi hypothetical protein 0.0128 0.0707 0.0707
Onchocerca volvulus 0.0274 0.1613 1
Echinococcus multilocularis carboxylesterase 5A 0.1619 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Schistosoma mansoni glutaminase 0.0264 0.1554 0.1554
Brugia malayi Carboxylesterase family protein 0.0274 0.1613 0.1613
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Loa Loa (eye worm) acetylcholinesterase 1 0.1619 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1619 1 1
Onchocerca volvulus 0.0274 0.1613 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0274 0.1613 0.1613
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0115 0.0714
Loa Loa (eye worm) dihydrofolate reductase 0.0042 0.0172 0.0172
Echinococcus multilocularis neuroligin 0.0274 0.1613 0.1613
Loa Loa (eye worm) thymidylate synthase 0.0104 0.0555 0.0555
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.0555 0.0555
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.1646 0.1646
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0049 0.0215 0.2632
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0274 0.1613 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0274 0.1613 0.1613
Echinococcus granulosus thymidylate synthase 0.0104 0.0555 0.0555
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0146 0.0819 1
Brugia malayi hypothetical protein 0.0049 0.0215 0.0215
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.1646 0.1646
Schistosoma mansoni neuroligin 3 (S09 family) 0.0274 0.1613 0.1613
Echinococcus multilocularis thymidylate synthase 0.0104 0.0555 0.0555
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0274 0.1613 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0115 0.0714
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.0819 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0274 0.1613 0.1613
Echinococcus multilocularis BC026374 protein (S09 family) 0.0274 0.1613 0.1613
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0274 0.1613 1
Echinococcus granulosus acetylcholinesterase 0.1619 1 1
Echinococcus multilocularis acetylcholinesterase 0.1619 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0274 0.1613 0.1613
Echinococcus granulosus neuroligin 0.0274 0.1613 0.1613
Onchocerca volvulus 0.0274 0.1613 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0146 0.0819 1
Brugia malayi Carboxylesterase family protein 0.0274 0.1613 0.1613
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0274 0.1613 0.1613
Echinococcus granulosus acetylcholinesterase 0.1619 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0042 0.0172 0.1063
Schistosoma mansoni acetylcholinesterase 0.0274 0.1613 0.1613
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.1646 0.1646
Mycobacterium ulcerans thymidylate synthase 0.0104 0.0555 0.344
Schistosoma mansoni BC026374 protein (S09 family) 0.0274 0.1613 0.1613
Entamoeba histolytica aminopeptidase, putative 0.0015 0 0.5
Brugia malayi dihydrofolate reductase family protein 0.0042 0.0172 0.0172
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Onchocerca volvulus 0.0274 0.1613 1
Trichomonas vaginalis glutaminase, putative 0.0264 0.1554 0.9635
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Brugia malayi Dihydrofolate reductase 0.0042 0.0172 0.0172
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.0555 0.2659
Echinococcus granulosus para nitrobenzyl esterase 0.0274 0.1613 0.1613
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0146 0.0819 1
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.1619 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.1613 0.1613
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.0555 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.1646 0.1646
Loa Loa (eye worm) glutaminase 0.0264 0.1554 0.1554
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.013 0.013

Activities

Activity type Activity value Assay description Source Reference
ED90 (functional) >= 10 mg kg-1 Effective dose measured for mouse ex vivo whole blood LTB-4 production (Leukotriene B-4) ChEMBL. 12139459
ED90 (functional) >= 10 mg kg-1 Effective dose measured for mouse ex vivo whole blood LTB-4 production (Leukotriene B-4) ChEMBL. 12139459
IC50 (binding) = 0.031 uM Inhibition of human leukotriene A4 hydrolase (LTA-4). ChEMBL. 12139459
IC50 (binding) = 0.031 uM Inhibition of human leukotriene A4 hydrolase (LTA-4). ChEMBL. 12139459
IC50 (functional) = 0.19 uM Inhibition of human whole blood LTB-4 production (Leukotriene B-4). ChEMBL. 12139459
IC50 (functional) = 0.19 uM Inhibition of human whole blood LTB-4 production (Leukotriene B-4). ChEMBL. 12139459

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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