Detailed information for compound 87348

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.364 | Formula: C18H21NO4
  • H donors: 1 H acceptors: 2 LogP: 2.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)OCCN(C(=O)C)O)Oc1ccccc1
  • InChi: 1S/C18H21NO4/c1-14(23-18-6-4-3-5-7-18)16-8-10-17(11-9-16)22-13-12-19(21)15(2)20/h3-11,14,21H,12-13H2,1-2H3
  • InChiKey: DABMESGOUWPKJX-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
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0098 0.0207
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0253 0.0624
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.0996 0.3126
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0196 0.2216 0.2216
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0098 0.7038
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0196 0.2216 0.4969
Schistosoma mansoni ran 0.0025 0.0022 0.0022
Treponema pallidum glutamate transporter 0.012 0.1242 0.3152
Echinococcus multilocularis excitatory amino acid transporter 2 0.0271 0.3187 0.3187
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.1193 0.1193
Echinococcus multilocularis 6 phosphofructokinase 0.0116 0.1193 0.1193
Echinococcus multilocularis microtubule associated protein 2 0.0799 1 1
Brugia malayi phosphofructokinase 0.0116 0.1193 0.3743
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0401 0.0401
Schistosoma mansoni alpha-glucosidase 0.0168 0.1865 0.1865
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0401 0.0401
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0271 0.3187 1
Loa Loa (eye worm) phosphofructokinase 0.0116 0.1193 0.2675
Brugia malayi 6-phosphofructokinase 0.0116 0.1193 0.3743
Echinococcus multilocularis lysosomal alpha glucosidase 0.0196 0.2216 0.2216
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0271 0.3187 1
Trypanosoma brucei glucosidase, putative 0.0043 0.0253 0.1974
Plasmodium falciparum importin beta, putative 0.0035 0.0139 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.0253 0.0624
Chlamydia trachomatis glutamate symporter 0.0271 0.3187 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Schistosoma mansoni kinase 0.0051 0.0355 0.0355
Brugia malayi 6-phosphofructokinase 0.0116 0.1193 0.3743
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0022 0.0022
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0098 0.7038
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0098 0.7038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0401 0.0401
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0153 0.1663 1
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.1476 0.331
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0055 0.009
Giardia lamblia Kinase, PLK 0.0101 0.0996 0.2632
Loa Loa (eye worm) excitatory amino acid transporter 0.0271 0.3187 0.7146
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0271 0.3187 0.3187
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0313 0.3726 1
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0098 0.0207
Echinococcus granulosus Excitatory amino acid transporter 0.0271 0.3187 0.3187
Echinococcus multilocularis neutral amino acid transporter A 0.0271 0.3187 0.3187
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Echinococcus granulosus Excitatory amino acid transporter 0.0271 0.3187 0.3187
Toxoplasma gondii phosphofructokinase PFKII 0.0031 0.0098 0.3313
Echinococcus granulosus excitatory amino acid transporter 2 0.0271 0.3187 0.3187
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.153 0.153
Echinococcus granulosus neutral amino acid transporter A 0.0271 0.3187 0.3187
Loa Loa (eye worm) 6-phosphofructokinase 0.0116 0.1193 0.2675
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0313 0.3726 1
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.1193 0.3162
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0055 0.009
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0031 0.0098 0.0207
Plasmodium vivax importin-beta 2, putative 0.0035 0.0139 1
Echinococcus multilocularis neutral amino acid transporter A 0.0271 0.3187 0.3187
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0031 0.0098 0.3313
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.037 0.446 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0043 0.0253 0.0624
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0098 0.0207
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.0996 0.8323
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0139 0.5099
Schistosoma mansoni lipoxygenase 0.01 0.0977 0.0977
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0022 0.1543
Toxoplasma gondii 6-phosphofructokinase 0.0031 0.0098 0.3313
Loa Loa (eye worm) hypothetical protein 0.0035 0.0139 0.0313
Echinococcus granulosus neutral amino acid transporter 0.0271 0.3187 0.3187
Echinococcus multilocularis excitatory amino acid transporter 2 0.0271 0.3187 0.3187
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0022 0.0022
Echinococcus granulosus neutral alpha glucosidase AB 0.0043 0.0253 0.0253
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.1193 0.3162
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0116 0.1193 0.3017
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.0996 0.8323
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.1193 0.3162
Leishmania major ATP-dependent phosphofructokinase 0.0116 0.1193 1
Schistosoma mansoni microtubule-associated protein tau 0.0799 1 1
Trypanosoma brucei polo-like protein kinase 0.0101 0.0996 0.8323
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0153 0.1663 0.2358
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.0253 0.0624
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0031 0.0098 0.0207
Echinococcus granulosus snurportin 1 0.037 0.446 0.446
Echinococcus multilocularis snurportin 1 0.037 0.446 0.446
Treponema pallidum glutamate/aspartate transporter 0.012 0.1242 0.3152
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0031 0.0098 0.0207
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.0996 0.0996
Schistosoma mansoni alpha glucosidase 0.0043 0.0253 0.0253
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0401 0.1259
Onchocerca volvulus 0.0113 0.1152 0.3615
Brugia malayi Importin beta-1 subunit 0.0035 0.0139 0.0437
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0116 0.1193 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.012 0.1242 0.1242
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0271 0.3187 0.3187
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.1193 0.1193
Echinococcus multilocularis neutral amino acid transporter A 0.0271 0.3187 0.3187
Echinococcus multilocularis lysosomal alpha glucosidase 0.0196 0.2216 0.2216
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0253 0.0624
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0153 0.1663 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.0271 0.3187 0.3187
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0253 0.0624
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0043 0.0253 0.0567
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0116 0.1193 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Echinococcus granulosus excitatory amino acid transporter 2 0.0271 0.3187 0.3187
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0253 0.1974
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.0996 0.8323
Echinococcus multilocularis Excitatory amino acid transporter 0.0271 0.3187 0.3187
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.0996 0.2234
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.0253 0.0624
Treponema pallidum fructose-bisphosphate aldolase 0.0313 0.3726 1
Leishmania major importin beta-1 subunit, putative 0.0028 0.0055 0.0285
Loa Loa (eye worm) 6-phosphofructokinase 0.0116 0.1193 0.2675
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.0996 0.3126
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0401 0.0401
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.0996 0.0996
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.0996 0.2632
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0139 0.1006
Brugia malayi RNA, U transporter 1 0.0098 0.0963 0.3021
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0139 0.0139
Entamoeba histolytica hypothetical protein 0.0028 0.0055 0.009
Trichomonas vaginalis sucrase-isomaltase, putative 0.0043 0.0253 0.0624
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0401 0.0401
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Brugia malayi MH2 domain containing protein 0.0138 0.1476 0.4631
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0098 0.0207
Echinococcus granulosus 6 phosphofructokinase 0.0116 0.1193 0.1193
Brugia malayi Excitatory amino acid transporter 0.0271 0.3187 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0401 0.0401
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0338 0.0855
Schistosoma mansoni alpha-glucosidase 0.0168 0.1865 0.1865
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0996 0.2632
Leishmania major alpha glucosidase II subunit, putative 0.0043 0.0253 0.1974
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0055 0.0285
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0401 0.09
Brugia malayi Glycosyl hydrolases family 31 protein 0.0043 0.0253 0.0793
Schistosoma mansoni importin beta-1 0.0035 0.0139 0.0139
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.1193 0.3162
Chlamydia trachomatis neutral amino acid transporter 0.012 0.1242 0.3702
Echinococcus granulosus excitatory amino acid transporter 3 0.0271 0.3187 0.3187
Echinococcus granulosus neutral amino acid transporter A 0.0271 0.3187 0.3187
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0271 0.3187 0.3187
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0022 0.0048
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0253 0.1974
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.0996 0.0996
Schistosoma mansoni ran 0.0025 0.0022 0.0022
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.1193 0.3162
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.0253 0.0624
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.1193 0.3162
Giardia lamblia Fructose-bisphosphate aldolase 0.0313 0.3726 1
Echinococcus granulosus importin subunit beta 1 0.0035 0.0139 0.0139
Schistosoma mansoni lipoxygenase 0.0142 0.153 0.153
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0253 0.0624
Schistosoma mansoni hypothetical protein 0.037 0.446 0.446
Echinococcus multilocularis neutral alpha glucosidase AB 0.0043 0.0253 0.0253
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0313 0.3726 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.012 0.1242 0.1242
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0338 0.0855
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0271 0.3187 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0022 0.0067
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.1476 0.331
Echinococcus multilocularis Excitatory amino acid transporter 0.0271 0.3187 0.3187
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0098 0.0207
Echinococcus multilocularis sodium:dicarboxylate symporter 0.012 0.1242 0.1242
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0098 0.7038
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0139 0.1006
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.153 0.153
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0022 0.1543
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0401 0.0401
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.012 0.1242 0.1242
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.1193 0.3162
Echinococcus granulosus sodium:dicarboxylate symporter 0.0271 0.3187 0.3187
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0043 0.0253 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0055 0.009
Brugia malayi Glycosyl hydrolases family 31 protein 0.0196 0.2216 0.6953
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.0098 0.0207
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0253 0.0624

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.46 uM In vitro inhibition of 5-lipoxygenase from RBL-1 cells ChEMBL. 3172130
IC50 (binding) = 0.46 uM In vitro inhibition of 5-lipoxygenase from RBL-1 cells ChEMBL. 3172130
Inhibition (functional) = 47 % In vivo inhibition of biosynthesis of leukotriene in rat peritoneal anaphlaxis model at 200 microM/Kg ChEMBL. 3172130

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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