Detailed information for compound 1538984

Basic information

Technical information
  • TDR Targets ID: 1538984
  • Name: [2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoeth yl] 3-(2-methylphenoxy)propanoate
  • MW: 377.819 | Formula: C19H20ClNO5
  • H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1Cl)NC(=O)COC(=O)CCOc1ccccc1C
  • InChi: 1S/C19H20ClNO5/c1-13-5-3-4-6-16(13)25-10-9-19(23)26-12-18(22)21-14-7-8-17(24-2)15(20)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
  • InChiKey: LRJJLVVJSGUWBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3-chloro-4-methoxy-phenyl)amino]-2-oxo-ethyl] 3-(2-methylphenoxy)propanoate
  • 3-(2-methylphenoxy)propanoic acid [2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethyl] ester
  • 3-(2-methylphenoxy)propionic acid [2-[(3-chloro-4-methoxy-phenyl)amino]-2-keto-ethyl] ester
  • ZINC08009060

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0205 0.3895 0.4254
Loa Loa (eye worm) hypothetical protein 0.0124 0.2032 0.2032
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0432 0.9154 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0273 0.0273
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0432 0.9154 1
Mycobacterium ulcerans oxidoreductase 0.0088 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.1186 0.1186
Echinococcus granulosus lysine specific histone demethylase 1A 0.0432 0.9154 1
Plasmodium vivax hypothetical protein, conserved 0.0088 0.1186 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.1291 0.141
Chlamydia trachomatis protoporphyrinogen oxidase 0.0088 0.1186 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0062 0.0068
Mycobacterium ulcerans monoamine oxidase 0.0088 0.1186 0.5
Plasmodium vivax hypothetical protein, conserved 0.0088 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.1186 0.1186
Leishmania major UDP-galactopyranose mutase 0.0088 0.1186 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0088 0.1186 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0088 0.1186 0.1296
Schistosoma mansoni hypothetical protein 0.0205 0.3895 0.4254
Trypanosoma cruzi UDP-galactopyranose mutase 0.0088 0.1186 0.5
Schistosoma mansoni amine oxidase 0.0088 0.1186 0.1296
Trichomonas vaginalis conserved hypothetical protein 0.0037 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0088 0.1186 0.1296
Mycobacterium tuberculosis Possible oxidoreductase 0.0088 0.1186 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0088 0.1186 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0501 0.0501
Onchocerca volvulus 0.0468 1 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0088 0.1186 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3895 0.4254
Brugia malayi hypothetical protein 0.0088 0.1186 0.1186
Echinococcus multilocularis 0.0088 0.1186 0.1296
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0088 0.1186 0.1296
Entamoeba histolytica SWIRM domain protein 0.0037 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0088 0.1186 1
Mycobacterium ulcerans dehydrogenase 0.0088 0.1186 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0088 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0432 0.9154 0.9154
Brugia malayi jmjC domain containing protein 0.0092 0.1291 0.1291
Loa Loa (eye worm) hypothetical protein 0.0468 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0088 0.1186 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0088 0.1186 0.5
Schistosoma mansoni amine oxidase 0.0088 0.1186 0.1296
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0062 0.0068
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.1291 0.141
Brugia malayi amine oxidase, flavin-containing family protein 0.0124 0.2032 0.2032
Trypanosoma cruzi UDP-galactopyranose mutase 0.0088 0.1186 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0088 0.1186 0.5
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Entamoeba histolytica SWIRM domain protein 0.0037 0 0.5
Giardia lamblia hypothetical protein 0.0037 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0073 0.0852 0.0931
Toxoplasma gondii histone lysine-specific demethylase 0.0088 0.1186 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0088 0.1186 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0088 0.1186 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0037 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0088 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0432 0.9154 0.9154
Echinococcus granulosus geminin 0.0205 0.3895 0.4254

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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