Detailed information for compound 446521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.346 | Formula: C18H18N2O5
  • H donors: 1 H acceptors: 3 LogP: 2.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1)N[C@@H]1CO[C@H](OC1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H18N2O5/c21-17(10-13-4-2-1-3-5-13)19-15-11-24-18(25-12-15)14-6-8-16(9-7-14)20(22)23/h1-9,15,18H,10-12H2,(H,19,21)/t15-,18-
  • InChiKey: JGOWOVPGYCBBQT-RZDIXWSQSA-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
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0033 0.1736 0.1736
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0288 0.0108
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0144 0.5
Schistosoma mansoni ABC transporter 0.0005 0.0053 0.0053
Schistosoma mansoni transient receptor potential channel 0.0064 0.3674 0.3674
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.3674 0.3556
Echinococcus multilocularis ATP binding cassette sub family G 0.0033 0.1736 0.1582
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0033 0.1736 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Loa Loa (eye worm) ABC transporter 0.0028 0.1434 0.2454
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0144 0.5
Trypanosoma cruzi ABC transporter, putative 0.0033 0.1736 1
Echinococcus granulosus ATP binding cassette sub family G 0.0033 0.1736 0.1582
Trypanosoma cruzi ATP-binding cassette protein subfamily G 0.0005 0.0076 0.0138
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0033 0.1736 1
Trypanosoma cruzi ABC transporter, putative 0.0005 0.0076 0.0138
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0144 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.1488 0.255
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.1957 0.1807
Loa Loa (eye worm) hypothetical protein 0.0036 0.1957 0.3383
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0033 0.1736 1
Echinococcus multilocularis ATP binding cassette sub family G 0.0033 0.1736 0.1582
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0144 0.5
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.0027 0.1411 1
Echinococcus multilocularis geminin 0.0168 1 1
Plasmodium falciparum ABC transporter G family member 2 0.0033 0.1736 0.5
Trichomonas vaginalis helicase, putative 0.0006 0.0144 0.5
Brugia malayi Transient-receptor-potential like protein 0.0036 0.1957 1
Echinococcus multilocularis cpg binding protein 0.003 0.1587 0.1431
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.3674 0.3556
Schistosoma mansoni cpg binding protein 0.003 0.1587 0.1587
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.3042 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0144 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0288 0.0108
Schistosoma mansoni hypothetical protein 0.0027 0.1411 0.1411
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0033 0.1736 1
Schistosoma mansoni transient receptor potential channel 0.0064 0.3674 0.3674
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0005 0.0076 0.0138
Echinococcus multilocularis transient receptor potential gamma protein 0.0097 0.5682 0.5601
Brugia malayi ABC transporter family protein 0.0028 0.1434 0.7255
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Schistosoma mansoni cpg binding protein 0.003 0.1587 0.1587
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0033 0.1736 1
Trypanosoma cruzi hypothetical protein, conserved 0.0005 0.0076 0.0138
Schistosoma mansoni cpg binding protein 0.0029 0.1488 0.1488
Loa Loa (eye worm) hypothetical protein 0.0061 0.3476 0.6082
Onchocerca volvulus 0.0029 0.1488 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0033 0.1736 1
Schistosoma mansoni transient receptor potential channel 4 0.0097 0.5682 0.5682
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.3435 0.3435
Echinococcus multilocularis transient receptor potential ion channel A 0.0094 0.5484 0.54
Echinococcus multilocularis ATP binding cassette sub family G 0.0033 0.1736 0.1582
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Echinococcus granulosus cpg binding protein 0.003 0.1587 0.1431
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0144 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.1957 0.1807
Trypanosoma brucei ATP-binding cassette protein, putative 0.0033 0.1736 1
Schistosoma mansoni hypothetical protein 0.0168 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1759 0.3031
Entamoeba histolytica ABC transporter, putative 0.0033 0.1736 1
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0033 0.1736 0.5596
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0144 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0144 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0281 0.1202
Echinococcus granulosus ATP binding cassette sub family G 0.0033 0.1736 0.1582
Trypanosoma cruzi ATP-binding cassette protein subfamily G 0.0005 0.0076 0.0138
Plasmodium vivax ABC transporter G family member 2, putative 0.0033 0.1736 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0182 0.0182
Giardia lamblia ABC transporter 0.0032 0.1712 0.5
Schistosoma mansoni transient receptor potential channel 0.0097 0.5682 0.5682
Trypanosoma brucei ABC transporter, putative 0.0033 0.1736 1
Mycobacterium leprae Probable lipopolysaccharide transport integral membrane ABC transporter RfbD 0.0005 0.0053 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.3674 0.3556
Echinococcus granulosus ATP binding cassette sub family G 0.0033 0.1736 0.1582
Brugia malayi CXXC zinc finger family protein 0.0029 0.1488 0.7538
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.3674 0.3556
Echinococcus granulosus transient receptor potential ion channel A 0.0094 0.5484 0.54
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0144 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.5682 1
Schistosoma mansoni ABC transporter 0.0028 0.1434 0.1434
Schistosoma mansoni hypothetical protein 0.0168 1 1
Echinococcus granulosus transient receptor potential gamma protein 0.0097 0.5682 0.5601
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0288 0.0419

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 117.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins ChEMBL. 17512740
Activity (ADMET) = 117.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins ChEMBL. 17512740
Activity (ADMET) = 117.7 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins ChEMBL. 17512740
Activity (ADMET) = 117.7 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins ChEMBL. 17512740
Activity (ADMET) = 120.2 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins ChEMBL. 17512740
Activity (ADMET) = 120.2 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins ChEMBL. 17512740
Activity (ADMET) = 120.7 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins ChEMBL. 17512740
Activity (ADMET) = 120.7 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins ChEMBL. 17512740
IC50 (binding) = 2.85 mM Inhibition of bovine brain PKC ChEMBL. 17609123
Inhibition (functional) = 44.6 % Inhibition of xylene-induced ear edema in Kunming mouse at 20 mg/kg, po after 2 hrs relative to control ChEMBL. 17512740
Inhibition (functional) = 44.6 % Inhibition of xylene-induced ear edema in Kunming mouse at 20 mg/kg, po after 2 hrs relative to control ChEMBL. 17512740

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

2 literature references were collected for this gene.

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