Detailed information for compound 1861346

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.437 | Formula: C21H22N6O5
  • H donors: 5 H acceptors: 7 LogP: 0.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1ccc2c(c1)c(N)nc(n2)N)C
  • InChi: 1S/C21H22N6O5/c1-27(10-11-2-7-15-14(8-11)18(22)26-21(23)25-15)13-5-3-12(4-6-13)19(30)24-16(20(31)32)9-17(28)29/h2-8,16H,9-10H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,22,23,25,26)
  • InChiKey: BCRRGTYNGUFJNQ-UHFFFAOYSA-N  

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
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0159 0.0033 0.0033
Loa Loa (eye worm) dihydrofolate reductase 0.0415 0.0749 0.0749
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0254 0.0298 0.0353
Trichomonas vaginalis conserved hypothetical protein 0.1195 0.2924 0.5
Mycobacterium ulcerans carbonic anhydrase 0.0495 0.0972 0.1027
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0231 0.0236 0.0044
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0159 0.0033 0.0033
Entamoeba histolytica carbonic anhydrase, putative 0.0495 0.0972 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.0033 0.5
Echinococcus granulosus dihydrofolate reductase 0.0415 0.0749 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.0033 0.5
Schistosoma mansoni carbonic anhydrase 0.0495 0.0972 1
Onchocerca volvulus 0.02 0.0149 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0415 0.0749 1
Loa Loa (eye worm) hypothetical protein 0.1908 0.4911 0.4911
Brugia malayi dihydrofolate reductase family protein 0.0415 0.0749 0.0749
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0495 0.0972 1
Schistosoma mansoni dihydrofolate reductase 0.0415 0.0749 0.7701
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0159 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.3732 1 1
Leishmania major C-8 sterol isomerase-like protein 0.3732 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0415 0.0749 0.2578
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0415 0.0749 0.6965
Brugia malayi Dihydrofolate reductase 0.0415 0.0749 0.0749
Onchocerca volvulus Putative sulfate transporter 0.02 0.0149 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1195 0.2924 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.3732 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1195 0.2924 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.3732 1 1
Leishmania major carbonic anhydrase family protein, putative 0.0495 0.0972 0.0972
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0473 0.091 0.3374
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0954 0.2251 1
Chlamydia trachomatis dihydrofolate reductase 0.0415 0.0749 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.0033 0.5

Activities

Activity type Activity value Assay description Source Reference
log(1/I50) (binding) = 8.66 Inhibition of dihydrofolate reductase in mouse L1210R cells ChEMBL. 110930
log(1/I50) (binding) = 8.69 Inhibition of dihydrofolate reductase in human acute lymphocytic leukemia cells ChEMBL. 110930

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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