Detailed information for compound 110688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.32 | Formula: C17H16N2O4
  • H donors: 3 H acceptors: 4 LogP: 1.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(=O)O
  • InChi: 1S/C17H16N2O4/c20-15(10-12-4-2-1-3-5-12)19-14-8-6-13(7-9-14)17(23)18-11-16(21)22/h1-9H,10-11H2,(H,18,23)(H,19,20)(H,21,22)
  • InChiKey: OXNMYKZGCPQOBX-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
Brugia malayi Blistered cuticle protein 3 0.0081 0.3713 0.4214
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0131 0.8036 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0131 0.8036 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.6134 0.7499
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0154 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0109 0.6152 1
Loa Loa (eye worm) dihydrofolate reductase 0.0044 0.0564 0.0177
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0109 0.6152 0.7479
Onchocerca volvulus 0.0109 0.6152 1
Brugia malayi diacylglycerol acyltransferase 0.0131 0.8036 1
Mycobacterium ulcerans thymidylate synthase 0.0109 0.6152 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.1205 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0081 0.3713 0.4317
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0131 0.8036 1
Chlamydia trachomatis dihydrofolate reductase 0.0044 0.0564 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0154 1 1
Echinococcus granulosus thymidylate synthase 0.0109 0.6152 0.7479
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0154 1 1
Brugia malayi thymidylate synthase 0.0109 0.6152 0.7479
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0154 1 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0131 0.8036 1
Loa Loa (eye worm) thymidylate synthase 0.0109 0.6152 0.7523
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0154 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0052 0.1205 0.1148
Brugia malayi hypothetical protein 0.0052 0.1205 0.0858
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0109 0.6152 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0052 0.1205 0.1205
Echinococcus multilocularis thymidylate synthase 0.0109 0.6152 0.7479

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 uM Inhibitory activity against aldose reductase in rat lens ChEMBL. 1906108
IC50 (binding) = 21 uM Inhibitory activity against aldose reductase in rat lens ChEMBL. 1906108

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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