Detailed information for compound 1945240

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.437 | Formula: C25H20N2O5
  • H donors: 2 H acceptors: 5 LogP: 3.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)/C=C/1\C(=O)N(C(=O)N1Cc1ccccc1)Cc1ccc(cc1)C(=O)O
  • InChi: 1S/C25H20N2O5/c28-21-12-8-17(9-13-21)14-22-23(29)27(16-19-6-10-20(11-7-19)24(30)31)25(32)26(22)15-18-4-2-1-3-5-18/h1-14,28H,15-16H2,(H,30,31)/b22-14+
  • InChiKey: KTVXDNLLXVKCME-HYARGMPZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0032 0.067 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0022 0.0316 0.4712
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0316 0.0316
Echinococcus granulosus histone acetyltransferase KAT2B 0.0032 0.067 0.067
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0022 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0127 0.4217 0.4217
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0021 0.0285 0.0285
Echinococcus granulosus histone lysine methyltransferase setb 0.0022 0.0316 0.0316
Echinococcus granulosus histone acetyltransferase KAT2B 0.0105 0.3396 0.3396
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0316 0.0316
Entamoeba histolytica acetyltransferase, GNAT family 0.0029 0.0572 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0032 0.067 1
Brugia malayi acetyltransferase, GNAT family protein 0.0108 0.3509 0.6668
Plasmodium vivax SET domain protein, putative 0.0022 0.0316 0.4712
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0108 0.3509 0.3509
Brugia malayi Pre-SET motif family protein 0.0022 0.0316 0.06
Giardia lamblia Histone acetyltransferase GCN5 0.0029 0.0572 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0155 0.5262 0.5262
Trichomonas vaginalis set domain proteins, putative 0.0176 0.6059 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0022 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0022 0.0316 0.0316
Onchocerca volvulus 0.0022 0.0316 0.0521
Plasmodium falciparum histone acetyltransferase GCN5 0.0029 0.0572 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0316 0.0316
Schistosoma mansoni calcium-activated potassium channel 0.0268 0.9487 0.9487
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0108 0.3509 0.3509
Onchocerca volvulus 0.0176 0.6059 1
Brugia malayi Pre-SET motif family protein 0.0155 0.5262 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.4758 0.4758
Trichomonas vaginalis bromodomain-containing protein, putative 0.0032 0.067 0.1106
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0022 0.0316 0.0316
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0032 0.067 0.1106
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0032 0.067 1
Loa Loa (eye worm) acetyltransferase 0.0108 0.3509 0.3509

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 104 uM Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry ChEMBL. 26342135

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.