Detailed information for compound 1486495

Basic information

Technical information
  • TDR Targets ID: 1486495
  • Name: N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-o xoethyl]-N-(2-fluorophenyl)-N'-pyridin-2-ylbu tanediamide
  • MW: 490.569 | Formula: C28H31FN4O3
  • H donors: 2 H acceptors: 4 LogP: 3.77 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccn1)CCC(=O)N(C(C(=O)NC(C)(C)C)c1ccc(cc1)C)c1ccccc1F
  • InChi: 1S/C28H31FN4O3/c1-19-12-14-20(15-13-19)26(27(36)32-28(2,3)4)33(22-10-6-5-9-21(22)29)25(35)17-16-24(34)31-23-11-7-8-18-30-23/h5-15,18,26H,16-17H2,1-4H3,(H,32,36)(H,30,31,34)
  • InChiKey: YEDWEQUCTNCBJK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxo-ethyl]-N-(2-fluorophenyl)-N'-(2-pyridyl)butanediamide
  • N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-N'-(2-pyridyl)butanediamide
  • N-[2-(tert-butylamino)-2-keto-1-(4-methylphenyl)ethyl]-N-(2-fluorophenyl)-N'-(2-pyridyl)succinamide
  • N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxo-ethyl]-N-(2-fluorophenyl)-N'-pyridin-2-yl-butanediamide
  • ASN 05391506

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0543 0.0547
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0217 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0216 0.9923 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0217 1 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.3976 0.2867
Echinococcus granulosus dihydrofolate reductase 0.0216 0.9923 1
Brugia malayi thymidylate synthase 0.0108 0.3396 0.3423
Loa Loa (eye worm) thymidylate synthase 0.0108 0.3396 0.3042
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0217 1 0.5
Echinococcus multilocularis thymidylate synthase 0.0108 0.3396 0.2171
Loa Loa (eye worm) dihydrofolate reductase 0.0216 0.9923 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.3976 0.366
Trichomonas vaginalis conserved hypothetical protein 0.0051 0 0.5
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.3741 0.2584
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.3976 0.2867
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0108 0.3396 0.3423
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.3976 0.2867
Brugia malayi dihydrofolate reductase family protein 0.0216 0.9923 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0217 1 1
Echinococcus granulosus thymidylate synthase 0.0108 0.3396 0.2171
Echinococcus multilocularis dihydrofolate reductase 0.0216 0.9923 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.3741 0.2584
Loa Loa (eye worm) hypothetical protein 0.0074 0.1351 0.0861
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0216 0.9923 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0217 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0216 0.9923 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0543 0.0547
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0216 0.9923 1
Schistosoma mansoni transient receptor potential channel 0.0117 0.3976 0.2867
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0108 0.3396 0.2171
Schistosoma mansoni dihydrofolate reductase 0.0216 0.9923 1
Brugia malayi Dihydrofolate reductase 0.0216 0.9923 1
Onchocerca volvulus 0.0108 0.3396 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 2.9853 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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