Detailed information for compound 872214

Basic information

Technical information
  • TDR Targets ID: 872214
  • Name: 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(2 -methylphenyl)methyl]indole-2-carboxylic acid
  • MW: 402.461 | Formula: C25H23FN2O2
  • H donors: 2 H acceptors: 2 LogP: 2.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CNCc1c2ccccc2n(c1C(=O)O)Cc1ccccc1C
  • InChi: 1S/C25H23FN2O2/c1-17-7-2-3-9-19(17)16-28-23-12-5-4-11-21(23)22(24(28)25(29)30)15-27-14-18-8-6-10-20(26)13-18/h2-13,27H,14-16H2,1H3,(H,29,30)
  • InChiKey: INTFLBPYIHSYOH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(2-methylphenyl)methyl]-2-indolecarboxylic acid
  • 3-[[(3-fluorobenzyl)amino]methyl]-1-(2-methylbenzyl)indole-2-carboxylic acid
  • E693-0217
  • NCGC00124450-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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) hypothetical protein 0.1588 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.1588 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0565 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0534 0.087 0.087
Schistosoma mansoni hypothetical protein 0.1588 1 1
Schistosoma mansoni calcium-activated potassium channel 0.1588 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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