Detailed information for compound 19981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.472 | Formula: C18H18N3NaO6S2
  • H donors: 3 H acceptors: 5 LogP: 2.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)Nc1cc(NCc2ccco2)c(cc1S(=O)(=O)N)S(=O)(=O)[O-].[Na+]
  • InChi: 1S/C18H19N3O6S2.Na/c1-12-4-2-5-13(8-12)21-16-9-15(20-11-14-6-3-7-27-14)18(29(24,25)26)10-17(16)28(19,22)23;/h2-10,20-21H,11H2,1H3,(H2,19,22,23)(H,24,25,26);/q;+1/p-1
  • InChiKey: BDLPWFHWZSKMBV-UHFFFAOYSA-M  


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
Loa Loa (eye worm) hypothetical protein 0.115 0.7853 0.7853
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0091 0.0404 0.1452
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0108 0.0108
Brugia malayi MH2 domain containing protein 0.0124 0.0636 0.0636
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0108 0.0108
Toxoplasma gondii ABC1 family protein 0.0035 0.0013 0.5
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0078 0.0313 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0062 0.0205 0.0713
Loa Loa (eye worm) hypothetical protein 0.0048 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0013
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0078 0.0313 0.03
Echinococcus granulosus transient receptor potential gamma protein 0.0094 0.0429 0.1545
Echinococcus granulosus TRP transient receptor potential channel 0.0035 0.0014 0.0002
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0013
Echinococcus granulosus short transient receptor potential channel 6 0.0062 0.0205 0.0713
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0418 0.2707 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0404 0.0404
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0013 0.0049
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.0636 0.0636
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0078 0.0313 0.1156
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.115 0.7853 0.7853
Echinococcus granulosus short transient receptor potential channel 6 0.0062 0.0205 0.0713
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0035 0.0014 0.0002
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0078 0.0313 0.1156
Echinococcus multilocularis transient receptor potential ion channel A 0.0091 0.0407 0.1463
Loa Loa (eye worm) beta-lactamase 0.0035 0.0013 0.0013
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0013 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0062 0.0205 0.0713
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0013
Brugia malayi Serine carboxypeptidase S28 family protein 0.0091 0.0404 0.0404
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0078 0.0313 0.5
Loa Loa (eye worm) hypothetical protein 0.1455 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1455 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0013 0.0013
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1455 1 1
Brugia malayi Transient-receptor-potential like protein 0.0035 0.0014 0.0014
Brugia malayi NNMT/PNMT/TEMT family protein 0.115 0.7853 0.7853
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0744 0.4998 0.4998
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.1336 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0091 0.0404 0.0404
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.0636 0.0636
Mycobacterium leprae Probable lipase LipE 0.0035 0.0013 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0091 0.0404 0.1452
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0013 0.0049
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0091 0.0404 0.1494
Brugia malayi Pre-B cell enhancing factor precursor 0.0418 0.2707 0.2707
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0418 0.2707 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0013 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0013 0.0013
Treponema pallidum nicotinate phosphoribosyltransferase 0.0078 0.0313 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0013 0.0013
Echinococcus granulosus transient receptor potential ion channel A 0.0091 0.0407 0.1463
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0078 0.0313 0.2266
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0013
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0013 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0014 0.0014
Onchocerca volvulus 0.0035 0.0013 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0094 0.0429 0.1586
Schistosoma mansoni transient receptor potential channel 0.0062 0.0205 0.0759
Loa Loa (eye worm) pre-B cell enhancing factor 0.0418 0.2707 0.2707
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0013 0.5
Schistosoma mansoni transient receptor potential channel 0.0062 0.0205 0.0759
Echinococcus multilocularis transient receptor potential gamma protein 0.0094 0.0429 0.1545
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0078 0.0313 0.2266
Leishmania major C-8 sterol isomerase-like protein 0.1455 1 1
Mycobacterium ulcerans hypothetical protein 0.0035 0.0013 0.5
Schistosoma mansoni transient receptor potential channel 0.0094 0.0429 0.1586
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0013
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0078 0.0313 0.03
Loa Loa (eye worm) hypothetical protein 0.0094 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0091 0.0404 0.0404
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0108 0.0108
Mycobacterium ulcerans lipase LipD 0.0035 0.0013 0.5
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0078 0.0313 1
Onchocerca volvulus 0.0035 0.0013 0.5
Loa Loa (eye worm) hypothetical protein 0.115 0.7853 0.7853
Brugia malayi beta-lactamase 0.0035 0.0013 0.0013
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0418 0.2707 1
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0078 0.0313 0.03
Mycobacterium ulcerans beta-lactamase 0.0035 0.0013 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0013 0.0013
Onchocerca volvulus 0.0035 0.0013 0.5

Activities

Activity type Activity value Assay description Source Reference
Diuretic activity (functional) = 0.8 ml kg-1 Diuretic activity in the rats, determined by a modified Lipschitz test ChEMBL. 6876086
Saluretic activity (functional) = 0.6 m equiv 5hr-1 kg-1 Saluretic activity in the rat measured as concentration of Na+ in urine ChEMBL. 6876086
Saluretic activity (functional) = 0.9 m equiv 5hr-1 kg-1 Saluretic activity in the rat measured as concentration of chloride in urine ChEMBL. 6876086
Saluretic activity (functional) = 1.5 m equiv 5hr-1 kg-1 Saluretic activity in the rat measured as concentration of K+ in urine ChEMBL. 6876086

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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