Detailed information for compound 946700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.395 | Formula: C21H20N2O4
  • H donors: 3 H acceptors: 4 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c[nH]c2c(c1=O)cccc2)Nc1ccc(c(c1)C(=O)O)C(C)(C)C
  • InChi: 1S/C21H20N2O4/c1-21(2,3)16-9-8-12(10-14(16)20(26)27)23-19(25)15-11-22-17-7-5-4-6-13(17)18(15)24/h4-11H,1-3H3,(H,22,24)(H,23,25)(H,26,27)
  • InChiKey: JHMCBPGTFIEWSE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis dihydrofolate reductase 0.1109 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0611 0.3613 0.3613
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0424 0.1225 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1109 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.1109 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1109 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0424 0.1225 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0758 0.5508 0.356
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0766 0.5608 0.5608
Brugia malayi Metabotropic glutamate receptor precursor. 0.0674 0.4425 0.4425
Echinococcus granulosus dihydrofolate reductase 0.1109 1 1
Echinococcus granulosus hypothetical protein 0.0761 0.5541 0.3608
Brugia malayi Dihydrofolate reductase 0.1109 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1109 1 1
Loa Loa (eye worm) hypothetical protein 0.083 0.642 0.3578
Echinococcus granulosus metabotropic glutamate receptor 5 0.083 0.642 0.4868
Chlamydia trachomatis dihydrofolate reductase 0.1109 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0565 0.3024 0.3024
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0424 0.1225 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1109 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0424 0.1225 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0424 0.1225 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.083 0.642 0.4868
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0424 0.1225 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 13 % Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells at 30 uM after 30 mins by fluorescent voltage sensing optical assay relative to VRT-532 ChEMBL. 25441013

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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