Detailed information for compound 1569925

Basic information

Technical information
  • TDR Targets ID: 1569925
  • Name: 1-[(3-fluorophenyl)methyl]-6-methoxy-3-[(2-th iophen-2-ylethylamino)methyl]indole-2-carboxy lic acid
  • MW: 438.514 | Formula: C24H23FN2O3S
  • H donors: 2 H acceptors: 2 LogP: 2.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)n(Cc1cccc(c1)F)c(c2CNCCc1cccs1)C(=O)O
  • InChi: 1S/C24H23FN2O3S/c1-30-18-7-8-20-21(14-26-10-9-19-6-3-11-31-19)23(24(28)29)27(22(20)13-18)15-16-4-2-5-17(25)12-16/h2-8,11-13,26H,9-10,14-15H2,1H3,(H,28,29)
  • InChiKey: HYAPJJSLCUEXTQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[(3-fluorophenyl)methyl]-6-methoxy-3-[[2-(2-thienyl)ethylamino]methyl]indole-2-carboxylic acid
  • 1-[(3-fluorophenyl)methyl]-6-methoxy-3-[[2-(2-thienyl)ethylamino]methyl]-2-indolecarboxylic acid
  • 1-(3-fluorobenzyl)-6-methoxy-3-[[2-(2-thienyl)ethylamino]methyl]indole-2-carboxylic acid
  • E847-0065
  • NCGC00125657-01

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
Loa Loa (eye worm) FAD binding domain-containing protein 0.0055 0.7096 0.6497
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0066 1 1
Leishmania major p450 reductase, putative 0.0055 0.7096 0.3554
Loa Loa (eye worm) hypothetical protein 0.0055 0.7096 0.6497
Brugia malayi flavodoxin family protein 0.0055 0.7096 0.6497
Trichomonas vaginalis sulfite reductase, putative 0.0055 0.7096 0.3554
Trypanosoma brucei ornithine decarboxylase 0.0066 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0055 0.7096 1
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0066 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0055 0.7096 0.5
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0066 1 1
Brugia malayi FAD binding domain containing protein 0.0055 0.7096 0.6497
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0055 0.7096 0.3554
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0055 0.7096 1
Onchocerca volvulus 0.0066 1 0.5
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0066 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0034 0.1708 0.2407
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0066 1 1
Trypanosoma cruzi p450 reductase, putative 0.0055 0.7096 0.5
Leishmania major ornithine decarboxylase, putative 0.0066 1 1
Trichomonas vaginalis ornithine decarboxylase, putative 0.0066 1 1
Trichomonas vaginalis ornithine decarboxylase, putative 0.0066 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0055 0.7096 1
Entamoeba histolytica ornithine decarboxylase, putative 0.0066 1 0.5
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0066 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0028 0.0107 0.0151
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0055 0.7096 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0055 0.7096 0.5
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0066 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0055 0.7096 1
Chlamydia trachomatis sulfite reductase 0.0034 0.1708 0.5
Giardia lamblia Ornithine decarboxylase 0.0066 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0055 0.7096 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0055 0.7096 0.3554
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0066 1 1
Toxoplasma gondii diaminopimelate decarboxylase 0.0066 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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