Detailed information for compound 24387

Basic information

Technical information
  • TDR Targets ID: 24387
  • Name: methyl 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydrox yphenyl)-2-methoxy-2-oxoethyl]amino]ethylamin o]acetate
  • MW: 388.414 | Formula: C20H24N2O6
  • H donors: 4 H acceptors: 4 LogP: 2.99 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(c1ccccc1O)NCCNC(c1ccccc1O)C(=O)OC
  • InChi: 1S/C20H24N2O6/c1-27-19(25)17(13-7-3-5-9-15(13)23)21-11-12-22-18(20(26)28-2)14-8-4-6-10-16(14)24/h3-10,17-18,21-24H,11-12H2,1-2H3
  • InChiKey: USRBZNLQBVIVDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-methoxy-2-oxo-ethyl]amino]ethylamino]acetate
  • 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-methoxy-2-oxoethyl]amino]ethylamino]acetic acid methyl ester
  • methyl 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-methoxy-2-oxo-ethyl]amino]ethylamino]ethanoate
  • 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-keto-2-methoxy-ethyl]amino]ethylamino]acetic acid methyl ester
  • 90044-13-6
  • GLYCINE, N,N'-ETHYLENEBIS(2-(o-HYDROXYPHENYL)-, DIMETHYL ESTER
  • N,N'-Ethylenebis(2-(o-hydroxyphenyl)glycine) dimethyl ester
  • BRN 5653895

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.0049 0.0033
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0864
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 0.0585 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0189 1
Echinococcus granulosus Solute carrier family 22 5 0.2045 0.8856 1
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0095 0.1344
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.0153 0.2369
Onchocerca volvulus 0.0036 0.0086 0.8716
Mycobacterium ulcerans lipase LipD 0.0036 0.0086 0.0066
Brugia malayi follicle stimulating hormone receptor 0.0243 0.0992 1
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.0049 0.0301
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0189 0.017
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0086 0.0066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.0049 0.0491
Schistosoma mansoni coup transcription factor 0.0027 0.0049 0.0518
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0086 1
Brugia malayi ecdysteroid receptor 0.0027 0.0049 0.0301
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0027 0.0049 0.0491
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0189 0.017
Brugia malayi beta-lactamase family protein 0.0036 0.0086 0.0681
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0086 0.1172
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.0049 0.0518
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0049 0.0301
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0189 0.2998
Schistosoma mansoni thyroid hormone receptor 0.015 0.0585 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0086 0.0864
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0027 0.0049 0.0033
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0128 0.1113
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0086 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0086 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0066 0.0474
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.0049 0.0301
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.0049 0.0301
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0027 0.0049 0.0033
Toxoplasma gondii ABC1 family protein 0.0036 0.0086 0.1383
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0086 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Wolbachia endosymbiont of Brugia malayi succinyl-CoA synthetase, alpha subunit 0.002 0.0019 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0027 0.0049 0.0033
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0086 1
Toxoplasma gondii ATP-citrate lyase, putative 0.013 0.0498 1
Schistosoma mansoni nuclear hormone receptor 0.0027 0.0049 0.0518
Brugia malayi beta-lactamase 0.0036 0.0086 0.0681
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.0049 0.0301
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0086 0.1172
Loa Loa (eye worm) hypothetical protein 0.0171 0.0678 0.6839
Mycobacterium ulcerans hypothetical protein 0.0036 0.0086 0.0066
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0128 0.0122
Leishmania major hypothetical protein, conserved 0.0036 0.0086 0.3908
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0095 0.0781
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.2308 1 1
Mycobacterium ulcerans beta-lactamase 0.0036 0.0086 0.0066
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.0049 0.0301
Schistosoma mansoni ATP-citrate synthase 0.0114 0.0429 0.7239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0128 0.1915
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0086 0.0066
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0027 0.0049 0.0301
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0086 0.0066
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.0049 0.3854
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0086 0.0066
Onchocerca volvulus 0.0036 0.0086 0.8716
Mycobacterium tuberculosis Conserved protein 0.0036 0.0086 0.0066
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0864
Brugia malayi PAS domain containing protein 0.0051 0.0153 0.1377
Schistosoma mansoni thyroid hormone receptor 0.015 0.0585 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0027 0.0049 0.0518
Schistosoma mansoni RAR-like nuclear receptor 0.0027 0.0049 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0049 0.0301
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0027 0.0049 0.0518
Plasmodium falciparum succinyl-CoA synthetase alpha subunit, putative 0.002 0.0019 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0086 0.0066
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0086 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0027 0.0049 0.0518
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0027 0.0049 0.0518
Schistosoma mansoni steroid hormone receptor ad4bp 0.0027 0.0049 0.0518
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0049 0.0301
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0027 0.0049 0.0518
Echinococcus granulosus single minded 2 0.0038 0.0095 0.0086
Loa Loa (eye worm) ATP-citrate synthase 0.013 0.0498 0.5023
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0864
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0864
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.0049 0.3854
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0049 0.0301
Onchocerca volvulus 0.0027 0.0049 0.3854
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.0466 0.0506
Trichomonas vaginalis esterase, putative 0.0036 0.0086 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0086 0.0075
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.0049 0.0491
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0086 1
Brugia malayi nuclear receptor NHR-88 0.0027 0.0049 0.0301
Chlamydia trachomatis succinyl-CoA ligase subunit alpha 0.002 0.0019 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0445 0.4489
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.0049 0.0491
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0086 0.1172
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0128 0.1915
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0086 1
Echinococcus granulosus FTZ F1 alpha 0.0027 0.0049 0.0033
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0189 0.017
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0189 0.354
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0086 0.0066
Brugia malayi steroid hormone receptor 0.0027 0.0049 0.0301
Brugia malayi ATP-citrate synthase 0.013 0.0498 0.4923
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.0049 0.0301
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.0049 0.0491
Mycobacterium tuberculosis Conserved protein 0.0036 0.0086 0.0066
Brugia malayi MH2 domain containing protein 0.0118 0.0445 0.4378
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0027 0.0049 0.0518
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.0049 0.0301
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0128 0.1915
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Onchocerca volvulus 0.0036 0.0086 0.8716
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0027 0.0049 0.0518
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0027 0.0049 0.0518
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0086 0.0066
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0128 0.1915
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.0049 0.0033
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0086 0.0066
Loa Loa (eye worm) succinate-CoA ligase 0.002 0.0019 0.0196
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0128 0.1287
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0086 0.0681
Brugia malayi nuclear hormone receptor 0.0027 0.0049 0.0301
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0189 0.0192
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.0049 0.0491
Mycobacterium leprae Probable lipase LipE 0.0036 0.0086 0.0066
Brugia malayi beta-lactamase family protein 0.0036 0.0086 0.0681
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.0466 0.7907
Loa Loa (eye worm) hypoxia-induced factor 1 0.0158 0.062 0.6255
Mycobacterium tuberculosis Conserved protein 0.0036 0.0086 0.0066
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0086 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0864
Echinococcus granulosus ecdysone induced protein 78C 0.0027 0.0049 0.0033
Onchocerca volvulus Protein ultraspiracle homolog 0.0027 0.0049 0.3854
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.0049 0.0491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.0049 0.0491
Schistosoma mansoni single-minded 0.0051 0.0153 0.2369
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0027 0.0049 0.0518
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0189 0.2998
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.0049 0.0301
Onchocerca volvulus 0.0038 0.0095 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0922 0.0904
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0243 0.0992 1
Mycobacterium ulcerans putative regulatory protein 0.0038 0.0095 0.0076
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0049 0.0301
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.2308 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0086 0.0066
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.0049 0.0518
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0027 0.0049 0.0518
Brugia malayi hypoxia-induced factor 1 0.0158 0.062 0.618
Schistosoma mansoni retinoic acid receptor RXR 0.0027 0.0049 0.0518
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0027 0.0049 0.0033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0128 0.1915
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0189 0.017
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Brugia malayi hypothetical protein 0.0171 0.0678 0.6776
Loa Loa (eye worm) hypothetical protein 0.0027 0.0049 0.0491
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0128 0.0122
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0086 0.0066
Loa Loa (eye worm) beta-lactamase 0.0036 0.0086 0.0864
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0445 0.4489
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.0049 0.0301
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0049 0.0301
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0027 0.0049 0.0033
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0189 0.2998
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0027 0.0049 0.0518
Echinococcus multilocularis FTZ F1 alpha 0.0027 0.0049 0.0518
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0864
Schistosoma mansoni hypothetical protein 0.0123 0.0466 0.7907
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0066 0.0661

Activities

Activity type Activity value Assay description Source Reference
Iron change (functional) = 89 % Percent change in iron levels was determined in feces using iron overload rat model where the route of administration of the compound is Peroral ChEMBL. 3806573
Iron change (functional) = 104 % Percent change in iron levels was determined in feces using iron overload rat model where the route of administration of the compound is Intraperitoneal ChEMBL. 3806573
Iron change (functional) = 115 % Percent change in iron levels was determined in urine using iron overload rat model where the route of administration of the compound is Peroral ChEMBL. 3806573
Iron change (functional) = 188 % Percent change in iron levels was determined in urine using iron overload rat model where the route of administration of the compound is Intraperitoneal ChEMBL. 3806573
LD50 (ADMET) >= 800 mg kg-1 Compound was evaluated for lethal dose after intraperitoneal administration using iron overload rat model ChEMBL. 3806573

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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