Detailed information for compound 1592161

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.434 | Formula: C22H23N3O7
  • H donors: 1 H acceptors: 5 LogP: 0.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC1OCC=C2C3C1C1N=C4C(=CC(=O)C(=C4[N+](=O)[O-])O)C41C(C3)N(C2)CC4
  • InChi: 1S/C22H23N3O7/c1-31-16(27)8-14-17-11-6-15-22(3-4-24(15)9-10(11)2-5-32-14)12-7-13(26)20(28)19(25(29)30)18(12)23-21(17)22/h2,7,11,14-15,17,21,28H,3-6,8-9H2,1H3
  • InChiKey: HTUFSRWDMKKSCW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens DNA (cytosine-5-)-methyltransferase 1 Starlite/ChEMBL No references
Homo sapiens prolyl 4-hydroxylase, beta polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium falciparum protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Brugia malayi transglutaminase Get druggable targets OG5_126843 All targets in OG5_126843
Candida albicans hypothetical protein Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma mansoni Probable protein disulfide-isomerase ER-60 precursor (ERP60) Get druggable targets OG5_126843 All targets in OG5_126843
Entamoeba histolytica thioredoxin, putative Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium berghei protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma japonicum ko:K08056 protein disulfide isomerase family A, member 3, putative Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) Pdia4 protein Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania major protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Candida albicans one of two genes similar to S. cerevisiae PDI1 (YCL043C) ER protein disulfide isomerase and foldase Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium knowlesi protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus multilocularis protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus multilocularis protein disulfide isomerase A3 Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) transglutaminase Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma brucei protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania braziliensis protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium vivax protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Neospora caninum protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma mansoni protein disulfide-isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Cryptosporidium parvum disulfide-isomerase, signal peptide plus ER retention motif, putative ER protein Get druggable targets OG5_126843 All targets in OG5_126843
Giardia lamblia Protein disulfide isomerase PDI2 Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma mansoni protein disulfide-isomerase er-60 precursor (erp60) Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma brucei gambiense protein disulfide isomerase,bloodstream- specific protein 2 precursor, putative Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus granulosus protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Theileria parva protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus granulosus protein disulfide isomerase A3 Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma congolense protein disulfide isomerase 2 Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania mexicana protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania donovani protein disulfide isomerase 2 Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma cruzi bloodstream- specific protein 2 precursor Get druggable targets OG5_126843 All targets in OG5_126843
Brugia malayi protein disulphide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania infantum protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Candida albicans one of two genes similar to S. cerevisiae PDI1 (YCL043C) ER protein disulfide isomerase and foldase Get druggable targets OG5_126843 All targets in OG5_126843
Cryptosporidium hominis protein disulphide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Babesia bovis protein disulfide-isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Toxoplasma gondii protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma japonicum ko:K09580 prolyl 4-hydroxylase, beta polypeptide, putative Get druggable targets OG5_126843 All targets in OG5_126843
Brugia malayi probable protein disulfide-isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum protein disulfide-isomerase prolyl 4-hydroxylase, beta polypeptide 508 aa 478 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii hypothetical protein 0.0102 1 1
Schistosoma mansoni cpg binding protein 0.004 0.342 0.8365
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0047 0.4066 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.4066 1
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0024 0.1649 1
Echinococcus multilocularis disco interacting protein 2 0.0047 0.4066 1
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0024 0.1649 0.388
Giardia lamblia Protein disulfide isomerase PDI2 0.0009 0.0117 0.5
Schistosoma mansoni cpg binding protein 0.004 0.342 0.8365
Echinococcus multilocularis cpg binding protein 0.004 0.342 0.8365
Leishmania major modification methylase-like protein 0.0024 0.1649 1
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0024 0.1649 0.155
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0024 0.1649 1
Schistosoma mansoni cpg binding protein 0.004 0.342 0.8365
Loa Loa (eye worm) protein disulfide isomerase 0.0009 0.0117 0.0289
Echinococcus granulosus disco interacting protein 2 0.0047 0.4066 1
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0024 0.1649 0.155
Trypanosoma cruzi bloodstream- specific protein 2 precursor 0.0009 0.0117 0.5
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0117 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0024 0.1649 0.388
Echinococcus granulosus cpg binding protein 0.004 0.342 0.8365
Echinococcus granulosus DNA methyltransferase 2, putative 0.0024 0.1649 0.388
Loa Loa (eye worm) CXXC zinc finger family protein 0.004 0.342 0.8412
Brugia malayi Disco-interacting protein 2 homolog 0.0047 0.4066 1
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0024 0.1649 1
Loa Loa (eye worm) transglutaminase 0.0009 0.0117 0.0289
Onchocerca volvulus 0.0047 0.4066 1
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0117 1
Toxoplasma gondii DNA methyltransferase 2, putative 0.0024 0.1649 0.155
Loa Loa (eye worm) Pdia4 protein 0.0009 0.0117 0.0289
Brugia malayi CXXC zinc finger family protein 0.004 0.342 0.8365
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0117 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 8.03 uM PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) 8.03 uM PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 6.06 uM PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (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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