Detailed information for compound 1034625

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.829 | Formula: C17H23ClN2O4
  • H donors: 0 H acceptors: 3 LogP: 4.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)[N+](=O)[O-])C(=O)OC1CC2CCC(C1)N2C.Cl
  • InChi: 1S/C17H22N2O4.ClH/c1-11(12-3-5-13(6-4-12)19(21)22)17(20)23-16-9-14-7-8-15(10-16)18(14)2;/h3-6,11,14-16H,7-10H2,1-2H3;1H
  • InChiKey: RSBKCQMWMIRWFR-UHFFFAOYSA-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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1147 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0612 1
Echinococcus multilocularis geminin 0.0168 0.3514 0.3514
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.059 0.0676
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1147 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.059 0.059
Echinococcus granulosus neuropeptide s receptor 0.0458 0.9892 0.9892
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.059 0.059
Loa Loa (eye worm) hypothetical protein 0.0035 0.059 0.059
Loa Loa (eye worm) TAR-binding protein 0.0125 0.2567 0.2567
Entamoeba histolytica hypothetical protein 0.0036 0.0608 0.9923
Echinococcus multilocularis tar DNA binding protein 0.0125 0.2567 0.2567
Schistosoma mansoni hypothetical protein 0.0036 0.0608 0.0697
Schistosoma mansoni hypothetical protein 0.0016 0.0168 0.0193
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0612 0.0612
Loa Loa (eye worm) hypothetical protein 0.0035 0.059 0.059
Schistosoma mansoni alpha glucosidase 0.0036 0.0612 0.0701
Onchocerca volvulus 0.0035 0.059 0.265
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.3372 0.3372
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.091 0.091
Entamoeba histolytica hypothetical protein 0.0036 0.0608 0.9923
Schistosoma mansoni hypothetical protein 0.0016 0.0168 0.0193
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0016 0.0016
Echinococcus multilocularis dnaJ subfamily B 0.0405 0.873 0.873
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0612 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.3372 0.3372
Brugia malayi RNA binding protein 0.0125 0.2567 0.2567
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.059 0.9561
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0612 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.059 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1147 0.1349
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0612 1
Schistosoma mansoni cpg binding protein 0.003 0.0486 0.0557
Schistosoma mansoni hypothetical protein 0.0168 0.3514 0.4025
Plasmodium vivax hypothetical protein, conserved 0.0035 0.059 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0094 0.19 0.2177
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2567 0.294
Echinococcus granulosus tar DNA binding protein 0.0125 0.2567 0.2567
Loa Loa (eye worm) hypothetical protein 0.0049 0.091 0.091
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0118 0.0118
Onchocerca volvulus 0.0035 0.059 0.265
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0168 0.0168
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0168 0.0168
Schistosoma mansoni alpha-glucosidase 0.0139 0.2878 0.3297
Brugia malayi beta-lactamase family protein 0.0035 0.059 0.059
Loa Loa (eye worm) hypothetical protein 0.0035 0.059 0.059
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.059 0.9561
Echinococcus granulosus survival motor neuron protein 1 0.0462 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.0608 0.9923
Schistosoma mansoni alpha-glucosidase 0.0139 0.2878 0.3297
Loa Loa (eye worm) hypothetical protein 0.0016 0.0168 0.0168
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0608 0.0697
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0168 0.0168
Echinococcus multilocularis cpg binding protein 0.003 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0035 0.059 0.059
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.101 0.7531
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.059 0.9561
Echinococcus multilocularis survival motor neuron protein 1 0.0462 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.059 0.9561
Onchocerca volvulus 0.0035 0.059 0.265
Loa Loa (eye worm) hypothetical protein 0.0462 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0168 0.0168
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.091 0.091
Schistosoma mansoni cpg binding protein 0.003 0.0486 0.0557
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.3372 0.3372
Loa Loa (eye worm) hypothetical protein 0.0035 0.059 0.059
Echinococcus granulosus geminin 0.0168 0.3514 0.3514
Echinococcus granulosus dnaJ subfamily B 0.0405 0.873 0.873
Brugia malayi MH2 domain containing protein 0.0117 0.2393 0.2393
Trypanosoma brucei glucosidase, putative 0.0036 0.0612 1
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0612 0.4801
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0612 1
Schistosoma mansoni cpg binding protein 0.0028 0.045 0.0516
Brugia malayi beta-lactamase family protein 0.0035 0.059 0.059
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.2567 0.2567
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.059 0.059
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1147 0.1314
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0612 1
Schistosoma mansoni hypothetical protein 0.0034 0.0567 0.0649
Schistosoma mansoni survival motor neuron protein 0.0094 0.19 0.2177
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1147 0.1147
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0612 0.0612
Schistosoma mansoni hypothetical protein 0.0016 0.0168 0.0193
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.059 0.059
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0612 1
Brugia malayi hypothetical protein 0.0036 0.0608 0.0608
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0567 0.0567
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.059 0.9561
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2567 0.294
Schistosoma mansoni hypothetical protein 0.0168 0.3514 0.4025
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1147 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.059 0.0676
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0168 0.0168
Echinococcus multilocularis GPCR, family 2 0.0016 0.0168 0.0168
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2393 0.2393
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0612 1
Brugia malayi TAR-binding protein 0.0125 0.2567 0.2567
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0612 1
Echinococcus granulosus cpg binding protein 0.003 0.0486 0.0486
Loa Loa (eye worm) RNA binding protein 0.0125 0.2567 0.2567
Echinococcus multilocularis neuropeptide s receptor 0.0458 0.9892 0.9892
Entamoeba histolytica hypothetical protein 0.0036 0.0608 0.9923
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0612 1
Schistosoma mansoni hypothetical protein 0.0405 0.873 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0018 0.0018
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1147 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0612 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1147 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.059 0.059
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.045 0.045
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.4715 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0018 0.0018
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2393 0.2393
Loa Loa (eye worm) hypothetical protein 0.0013 0.0118 0.0118
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0612 0.0612
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.091 0.091
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.3372 0.3372
Trichomonas vaginalis esterase, putative 0.0035 0.059 0.9561
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0168 0.0168
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.2567 0.2567
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.3372 0.3372
Brugia malayi beta-lactamase 0.0035 0.059 0.059
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0612 1
Echinococcus granulosus GPCR family 2 0.0016 0.0168 0.0168
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0612 0.0389
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1147 0.1314
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2567 0.294
Leishmania major hypothetical protein, conserved 0.0035 0.059 0.459
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0608 0.0608
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2567 0.294
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2567 0.294
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0567 0.0567
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0094 0.19 0.19
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0612 0.0612
Brugia malayi CXXC zinc finger family protein 0.0028 0.045 0.045
Echinococcus multilocularis neuropeptide receptor A26 0.0458 0.9892 0.9892
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1147 0.1147
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0608 0.0608
Echinococcus granulosus neuropeptide receptor A26 0.0458 0.9892 0.9892
Schistosoma mansoni hypothetical protein 0.0016 0.0168 0.0193
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1151 0.1319
Onchocerca volvulus 0.0094 0.19 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.059 0.059
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.059 0.9561
Mycobacterium leprae conserved hypothetical protein 0.0035 0.059 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0168 0.0168
Onchocerca volvulus 0.0093 0.1876 0.9866
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.059 0.9561
Onchocerca volvulus 0.0028 0.045 0.1863
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.059 0.9561

Activities

Activity type Activity value Assay description Source Reference
Analgesic efficacy (functional) = 38 % Analagesic activity as percentage analgesic efficacy on male albino swiss-webster mice with the hot-plate test ChEMBL. 8201605
ED50 (functional) = 18 mg kg-1 Analagesic activity after subcutaneous administration in male albino swiss-webster mice with the hot-plate test ChEMBL. 8201605

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.

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