Detailed information for compound 209376

Basic information

Technical information
  • TDR Targets ID: 209376
  • Name: 2-[[4-methoxy-3-[(2-phenoxyphenyl)methylcarba moyl]phenyl]methyl]butanoic acid
  • MW: 433.496 | Formula: C26H27NO5
  • H donors: 2 H acceptors: 3 LogP: 4.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)O)Cc1ccc(c(c1)C(=O)NCc1ccccc1Oc1ccccc1)OC
  • InChi: 1S/C26H27NO5/c1-3-19(26(29)30)15-18-13-14-24(31-2)22(16-18)25(28)27-17-20-9-7-8-12-23(20)32-21-10-5-4-6-11-21/h4-14,16,19H,3,15,17H2,1-2H3,(H,27,28)(H,29,30)
  • InChiKey: IJVFLXNAATULGE-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[[4-methoxy-3-[oxo-[(2-phenoxyphenyl)methylamino]methyl]phenyl]methyl]butanoic acid
  • 2-[4-methoxy-3-[(2-phenoxybenzyl)carbamoyl]benzyl]butyric acid
  • 2-[[4-methoxy-3-[[2-(phenoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
  • 2-[[4-methoxy-3-[oxo-[[2-(phenoxy)phenyl]methylamino]methyl]phenyl]methyl]butanoic acid
  • 2-[4-methoxy-3-[[2-(phenoxy)benzyl]carbamoyl]benzyl]butyric acid

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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1057 0.6794 1
Giardia lamblia Beta tubulin 0.0025 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1544 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.1475 0.955 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1475 0.955 1
Echinococcus multilocularis carbonic anhydrase II 0.1057 0.6794 1
Giardia lamblia Beta tubulin 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0481 0.3007 0.4426
Schistosoma mansoni carbonic anhydrase 0.0481 0.3007 0.3148
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.0056 0.0083
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1057 0.6794 0.7114
Leishmania major carbonic anhydrase-like protein 0.1057 0.6794 0.7114
Echinococcus granulosus carbonic anhydrase II 0.1057 0.6794 1
Schistosoma mansoni carbonic anhydrase-related 0.0481 0.3007 0.3148
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1057 0.6794 0.7114
Loa Loa (eye worm) hypothetical protein 0.0805 0.5137 0.7561
Plasmodium falciparum carbonic anhydrase 0.0481 0.3007 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0481 0.3007 0.4426
Loa Loa (eye worm) carbonic anhydrase 3 0.1057 0.6794 1
Echinococcus multilocularis carbonic anhydrase 0.0481 0.3007 0.4426
Leishmania major carbonic anhydrase family protein, putative 0.1475 0.955 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0481 0.3007 0.4426
Schistosoma mansoni carbonic anhydrase 0.1475 0.955 1
Toxoplasma gondii hypothetical protein 0.0481 0.3007 1
Brugia malayi solute carrier family 40, member 1 0.0805 0.5137 0.7561
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.0056 0.0083
Echinococcus multilocularis carbonic anhydrase 0.0481 0.3007 0.4426
Echinococcus granulosus carbonic anhydrase 0.0481 0.3007 0.4426
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0923 0.5913 0.9089
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0481 0.3007 0.4426
Onchocerca volvulus 0.0805 0.5137 1
Echinococcus granulosus carbonic anhydrase 0.0481 0.3007 0.4426
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0481 0.3007 0.4426
Trichomonas vaginalis conserved hypothetical protein 0.1544 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0481 0.3007 0.3148
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0481 0.3007 0.4426
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0033 0.0056 0.0187
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0991 0.6363 1
Schistosoma mansoni carbonic anhydrase-related 0.0481 0.3007 0.3148
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1057 0.6794 1
Giardia lamblia Beta tubulin 0.0025 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.0481 0.3007 0.4426
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1057 0.6794 1
Echinococcus granulosus carbonic anhydrase 0.0481 0.3007 0.4426
Trypanosoma brucei carbonic anhydrase-like protein 0.1057 0.6794 1
Schistosoma mansoni hypothetical protein 0.0481 0.3007 0.3148
Plasmodium vivax sulfate transporter, putative 0.0033 0.0056 1
Chlamydia trachomatis sulfate transporter 0.0033 0.0056 0.5
Loa Loa (eye worm) hypothetical protein 0.0481 0.3007 0.4426
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1057 0.6794 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0793 0.5057 0.7358
Mycobacterium ulcerans carbonic anhydrase 0.1475 0.955 0.9547
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0033 0.0056 0.0187
Loa Loa (eye worm) hypothetical protein 0.0481 0.3007 0.4426
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.0056 0.0083
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0481 0.3007 0.4426
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1057 0.6794 1

Activities

Activity type Activity value Assay description Source Reference
IA (functional) In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CHO-K1 cells at 10 microM ChEMBL. 12904063
IA (functional) Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 12904063
IA (functional) Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells ChEMBL. 12904063
IA (functional) 0 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 12904063
IA (functional) 0 In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CHO-K1 cells at 10 microM ChEMBL. 12904063
IA (functional) 0 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells ChEMBL. 12904063

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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