Detailed information for compound 1590952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.411 | Formula: C23H17N5O6
  • H donors: 3 H acceptors: 6 LogP: 4.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2cc(ccc2nc1/C(=N\Nc1ccccc1)/C(c1ccc2c(c1)OCO2)O)[N+](=O)[O-]
  • InChi: 1S/C23H17N5O6/c29-22(13-6-9-18-19(10-13)34-12-33-18)20(27-26-14-4-2-1-3-5-14)21-23(30)25-17-11-15(28(31)32)7-8-16(17)24-21/h1-11,22,26,29H,12H2,(H,25,30)/b27-20+
  • InChiKey: CZLSLCSHFUTIIE-NHFJDJAPSA-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 granulosus fatty acid amide hydrolase 1 0.062 0.179 0.179
Plasmodium falciparum lysophospholipase, putative 0.014 0.0212 1
Mycobacterium tuberculosis Possible lysophospholipase 0.014 0.0212 0.0849
Echinococcus granulosus fatty acid amide hydrolase 1 0.062 0.179 0.179
Plasmodium falciparum esterase, putative 0.014 0.0212 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.014 0.0212 1
Mycobacterium ulcerans lysophospholipase 0.014 0.0212 0.0834
Trypanosoma brucei monoglyceride lipase, putative 0.014 0.0212 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0075 0 0.5
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0837 0.2501 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.3123 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.062 0.179 0.179
Trypanosoma brucei monoglyceride lipase, putative 0.014 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.062 0.179 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.014 0.0212 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.014 0.0212 1
Mycobacterium ulcerans hypothetical protein 0.014 0.0212 0.0834
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.014 0.0212 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.014 0.0212 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.014 0.0212 0.5
Trichomonas vaginalis conserved hypothetical protein 0.014 0.0212 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.014 0.0212 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.3123 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.062 0.179 0.179
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0075 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.014 0.0212 1
Leishmania major monoglyceride lipase, putative 0.014 0.0212 1
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0851 0.2545 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0075 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.062 0.179 0.179
Trichomonas vaginalis conserved hypothetical protein 0.014 0.0212 0.5
Brugia malayi amidase 0.062 0.179 1
Toxoplasma gondii MAPEG family protein 0.3123 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.014 0.0212 0.5
Echinococcus multilocularis microsomal glutathione S transferase 3 0.3123 1 1
Plasmodium falciparum lysophospholipase, putative 0.014 0.0212 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.014 0.0212 0.5
Plasmodium vivax PST-A protein 0.014 0.0212 1
Schistosoma mansoni amidase 0.062 0.179 0.179
Trichomonas vaginalis valacyclovir hydrolase, putative 0.014 0.0212 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.958 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.513 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.283 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.101 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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