Detailed information for compound 1851689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.425 | Formula: C18H19N3O6S
  • H donors: 2 H acceptors: 4 LogP: 2.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOC(=O)Nc1ccc(cc1C)S(=O)(=O)n1cc([nH]c1=O)c1ccco1
  • InChi: 1S/C18H19N3O6S/c1-3-8-27-18(23)20-14-7-6-13(10-12(14)2)28(24,25)21-11-15(19-17(21)22)16-5-4-9-26-16/h4-7,9-11H,3,8H2,1-2H3,(H,19,22)(H,20,23)
  • InChiKey: CBDMTFCUJBATRS-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
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0696 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0429 0.0429
Trichomonas vaginalis WD repeat domain, putative 0.0721 1 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0287 0.0287
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0061 0.0614 0.8824
Leishmania major cathepsin L-like protease 0.0066 0.0696 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0287 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0194 0.0194
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0429 0.0429
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0194 0.0194
Echinococcus multilocularis protein will die slowly 0.0721 1 1
Leishmania major cathepsin L-like protease 0.0066 0.0696 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0287 0.0287
Echinococcus granulosus protein will die slowly 0.0721 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0287 0.0287
Onchocerca volvulus 0.0246 0.3254 0.3254
Schistosoma mansoni hypothetical protein 0.0721 1 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0194 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0287 0.0287
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.2829 0.2829
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.2161 0.2161
Trypanosoma cruzi cruzipain precursor, putative 0.0066 0.0696 1
Schistosoma mansoni alpha-glucosidase 0.0146 0.1826 0.1826
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Trichomonas vaginalis set domain proteins, putative 0.0246 0.3254 0.3254
Schistosoma mansoni alpha-glucosidase 0.0146 0.1826 0.1826
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0287 0.0287
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0287 0.4125
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0696 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0017 0 0.5
Onchocerca volvulus 0.0031 0.0194 0.0194
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0287 0.0287
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0287 0.0287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0031 0.0194 0.0194
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0194 0.0194
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0287 0.0287
Leishmania major cathepsin L-like protease 0.0066 0.0696 1
Brugia malayi Pre-SET motif family protein 0.0216 0.2829 0.2829
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0178 0.0178
Onchocerca volvulus 0.0098 0.1145 0.1145
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0287 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0429 0.0429
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0429 0.0429
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.2161 0.2161
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Brugia malayi Pre-SET motif family protein 0.0031 0.0194 0.0194
Trypanosoma cruzi major cysteine proteinase, putative 0.0052 0.0494 0.7098
Onchocerca volvulus 0.0721 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0287 0.4125
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0429 0.0429
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0194 0.6753
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0429 0.0429
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0287 0.0287
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0287 0.0287
Loa Loa (eye worm) WD40 repeat protein 0.0721 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.2161 0.2161
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0287 1
Schistosoma mansoni alpha glucosidase 0.0038 0.0287 0.0287
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0429 0.0429
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0287 0.0287
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0287 0.4125
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0194 0.0194
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0194 0.0194
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.2161 0.2161
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.2161 0.2161
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0017 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0696 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0287 0.0287
Plasmodium falciparum cysteine proteinase falcipain 3 0.0017 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0696 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0194 0.0194
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0429 0.0429
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0194 0.0194
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0287 0.0287

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.86 uM Cytotoxicity against human A549 cells after 48 hrs by sulforhodamine B assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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