Detailed information for compound 982047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.55 | Formula: C27H30N4O6
  • H donors: 2 H acceptors: 5 LogP: 1.66 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CC(=O)Nc1ccc(cc1)Oc1ccccc1)CCCN(Cc1ccc(cc1[N+](=O)[O-])C(=O)O)C
  • InChi: 1S/C27H30N4O6/c1-29(18-21-10-9-20(27(33)34)17-25(21)31(35)36)15-6-16-30(2)19-26(32)28-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,28,32)(H,33,34)
  • InChiKey: XFGLLSDJDCPUKI-UHFFFAOYSA-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
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
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 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
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 0.007 0.1277 0.1828
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0156 0.3261 0.49
Loa Loa (eye worm) voltage-dependent calcium channel 0.0054 0.0913 0.1307
Echinococcus granulosus GPCR family 2 0.0096 0.1872 0.2679
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0345 0.2699
Echinococcus granulosus voltage dependent calcium channel 0.0054 0.0913 0.1307
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0163 0.0246
Mycobacterium tuberculosis Probable hydrolase 0.007 0.1277 0.1191
Onchocerca volvulus 0.007 0.1277 0.7197
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.2805 0.4015
Loa Loa (eye worm) hypothetical protein 0.0207 0.4441 0.6356
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.6093 0.8721
Echinococcus multilocularis snurportin 1 0.0318 0.6987 1
Leishmania major hypothetical protein, conserved 0.007 0.1277 0.7197
Loa Loa (eye worm) hypothetical protein 0.0096 0.1872 0.2679
Mycobacterium tuberculosis Conserved protein 0.007 0.1277 0.1191
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.007 0.1277 0.1828
Schistosoma mansoni kinase 0.0047 0.0734 0.105
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0318 0.6987 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0097 0.0549
Mycobacterium ulcerans lipase LipD 0.007 0.1277 1
Echinococcus granulosus beta LACTamase domain containing family member 0.007 0.1277 0.1828
Trypanosoma brucei hypothetical protein, conserved 0.007 0.1277 0.7197
Schistosoma mansoni ap endonuclease 0.0019 0.0097 0.0139
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0163 0.0394
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0156 0.3261 0.4667
Loa Loa (eye worm) hypothetical protein 0.0048 0.0762 0.109
Plasmodium falciparum importin beta, putative 0.003 0.0345 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.007 0.1277 0.1828
Mycobacterium tuberculosis Probable lipase LipD 0.007 0.1277 0.1191
Echinococcus multilocularis importin subunit beta 1 0.003 0.0345 0.0493
Schistosoma mansoni voltage-gated cation channel 0.0156 0.3261 0.4667
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0097 0.0146
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.1774 0.2539
Schistosoma mansoni hypothetical protein 0.0318 0.6987 1
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.1277 0.7197
Loa Loa (eye worm) hypothetical protein 0.007 0.1277 0.1828
Loa Loa (eye worm) calcium channel 0.0156 0.3261 0.4667
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0156 0.3261 0.4667
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.2805 0.4015
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0215 0.1211
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0097 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.6093 0.8721
Mycobacterium ulcerans hypothetical protein 0.007 0.1277 1
Echinococcus granulosus importin subunit beta 1 0.003 0.0345 0.0493
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0096 0.1872 0.2813
Schistosoma mansoni ran 0.0022 0.0163 0.0234
Echinococcus multilocularis geminin 0.0175 0.3692 0.5285
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0097 0.0549
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.1774 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.6093 0.8721
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0097 0.0549
Brugia malayi beta-lactamase family protein 0.007 0.1277 0.1919
Trichomonas vaginalis ran, putative 0.0022 0.0163 0.0921
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.1774 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0096 0.1872 0.2679
Mycobacterium tuberculosis Conserved protein 0.007 0.1277 0.1191
Trichomonas vaginalis penicillin-binding protein, putative 0.007 0.1277 0.7197
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.1774 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0156 0.3261 0.4667
Toxoplasma gondii ABC1 family protein 0.007 0.1277 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.007 0.1277 0.1191
Loa Loa (eye worm) beta-lactamase 0.007 0.1277 0.1828
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.1774 0.2539
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0215 0.1211
Toxoplasma gondii hypothetical protein 0.0048 0.0762 0.5965
Echinococcus multilocularis GPCR, family 2 0.0096 0.1872 0.2679
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.1774 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0163 0.128
Schistosoma mansoni hypothetical protein 0.0175 0.3692 0.5285
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0097 0.0549
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0097 0.2825
Mycobacterium ulcerans esterase/lipase LipP 0.007 0.1277 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0156 0.3261 0.4667
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0163 0.0234
Loa Loa (eye worm) hypothetical protein 0.0048 0.0762 0.109
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.1774 0.2539
Schistosoma mansoni ran 0.0022 0.0163 0.0234
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0156 0.3261 0.4667
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0097 0.0762
Entamoeba histolytica hypothetical protein 0.0024 0.0215 0.1211
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1277 0.7197
Loa Loa (eye worm) latrophilin receptor protein 2 0.0096 0.1872 0.2679
Plasmodium vivax hypothetical protein, conserved 0.007 0.1277 1
Brugia malayi latrophilin 2 splice variant baaae 0.0207 0.4441 0.6673
Echinococcus multilocularis beta LACTamase domain containing family member 0.007 0.1277 0.1828
Schistosoma mansoni hypothetical protein 0.0096 0.1872 0.2679
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.007 0.1277 0.1828
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0163 0.0234
Loa Loa (eye worm) hypothetical protein 0.0303 0.6655 0.9525
Schistosoma mansoni ap endonuclease 0.0019 0.0097 0.0139
Onchocerca volvulus 0.007 0.1277 0.7197
Mycobacterium leprae Probable lipase LipE 0.007 0.1277 0.5
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0163 0.0921
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.2805 0.4015
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0136 0.2805 0.4216
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0097 0.0549
Mycobacterium tuberculosis Probable conserved lipoprotein 0.007 0.1277 0.1191
Loa Loa (eye worm) hypothetical protein 0.0054 0.0913 0.1307
Mycobacterium tuberculosis Conserved protein 0.007 0.1277 0.1191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.2805 0.4015
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.1277 0.7197
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0706 0.3977
Mycobacterium tuberculosis Probable esterase LipL 0.007 0.1277 0.1191
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0163 0.0921
Loa Loa (eye worm) hypothetical protein 0.003 0.0345 0.0493
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0303 0.6655 1
Giardia lamblia Kinase, PLK 0.0092 0.1774 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1277 0.1828
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0156 0.3261 0.4667
Brugia malayi Latrophilin receptor protein 2 0.0096 0.1872 0.2813
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.1277 0.7197
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0054 0.0913 0.5146
Brugia malayi Calcitonin receptor-like protein seb-1 0.0303 0.6655 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.2805 0.4015
Mycobacterium leprae conserved hypothetical protein 0.007 0.1277 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0163 0.0921
Echinococcus multilocularis voltage dependent calcium channel 0.0156 0.3261 0.4667
Echinococcus granulosus voltage dependent calcium channel 0.0156 0.3261 0.4667
Echinococcus multilocularis voltage dependent calcium channel 0.0156 0.3261 0.4667
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0163 0.4741
Plasmodium vivax importin-beta 2, putative 0.003 0.0345 0.2699
Schistosoma mansoni hypothetical protein 0.0175 0.3692 0.5285
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1277 0.7197
Schistosoma mansoni hypothetical protein 0.0096 0.1872 0.2679
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0097 0.0139
Brugia malayi RNA, U transporter 1 0.0085 0.161 0.242
Leishmania major GTP-binding protein, putative 0.0022 0.0163 0.0921
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.007 0.1277 0.1191
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0706 0.3977
Loa Loa (eye worm) hypothetical protein 0.007 0.1277 0.1828
Echinococcus granulosus geminin 0.0175 0.3692 0.5285
Brugia malayi hypothetical protein 0.0128 0.2617 0.3932
Entamoeba histolytica Ran family GTPase 0.0022 0.0163 0.0921
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Schistosoma mansoni hypothetical protein 0.0096 0.1872 0.2679
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0096 0.1872 0.2679
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0345 0.1942
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.2805 0.4015
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.6093 0.8721
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0345 0.1942
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0054 0.0913 0.5146
Loa Loa (eye worm) hypothetical protein 0.007 0.1277 0.1828
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0163 0.0234
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0156 0.3261 0.4667
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.007 0.1277 0.1919
Trypanosoma brucei polo-like protein kinase 0.0092 0.1774 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.3261 0.4667
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0097 0.0139
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0097 0.0549
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0136 0.2805 0.4015
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0215 0.1211
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0215 0.1211
Toxoplasma gondii exonuclease III APE 0.0019 0.0097 0.0762
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0097 0.0139
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0097 0.0549
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0303 0.6655 0.9525
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.1774 0.2666
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.1774 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0163 0.128
Echinococcus granulosus snurportin 1 0.0318 0.6987 1
Schistosoma mansoni hypothetical protein 0.0207 0.4441 0.6356
Schistosoma mansoni importin beta-1 0.003 0.0345 0.0493
Brugia malayi Importin beta-1 subunit 0.003 0.0345 0.0518
Onchocerca volvulus 0.007 0.1277 0.7197
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0096 0.1872 0.2679
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1774 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0097 0.5
Schistosoma mansoni hypothetical protein 0.0096 0.1872 0.2679
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.007 0.1277 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0097 0.0762
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0156 0.3261 0.4667
Mycobacterium ulcerans beta-lactamase 0.007 0.1277 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1277 0.1828
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0156 0.3261 0.4667
Brugia malayi beta-lactamase family protein 0.007 0.1277 0.1919
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.1774 0.2539
Leishmania major importin beta-1 subunit, putative 0.0024 0.0215 0.1211
Trichomonas vaginalis esterase, putative 0.007 0.1277 0.7197
Trichomonas vaginalis penicillin-binding protein, putative 0.007 0.1277 0.7197
Toxoplasma gondii transporter, cation channel family protein 0.0054 0.0913 0.7151
Brugia malayi beta-lactamase 0.007 0.1277 0.1919
Mycobacterium tuberculosis Probable lipase LipE 0.007 0.1277 0.1191
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0096 0.1872 0.2679
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.2805 0.4015

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of LTA4 hydrolase by hydrolase assay ChEMBL. 18586492
IC50 (binding) = 290 nM Inhibition of LTA4 hydrolase by whole blood assay ChEMBL. 18586492

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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