Detailed information for compound 66695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 269.317 | Formula: C12H15NO4S
  • H donors: 0 H acceptors: 3 LogP: 1.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1OC(=O)N(C1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C12H15NO4S/c1-3-10-8-13(12(14)17-10)9-4-6-11(7-5-9)18(2,15)16/h4-7,10H,3,8H2,1-2H3
  • InChiKey: OTLLXROPAHTAFX-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
Schistosoma mansoni BC026374 protein (S09 family) 0.0057 0.0316 0.0316
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0012 0.0222
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0012 0.0012
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.0848 0.1921
Brugia malayi beta-lactamase family protein 0.0072 0.0533 0.1208
Schistosoma mansoni hypothetical protein 0.0351 0.4606 0.4606
Loa Loa (eye worm) carboxylesterase 0.0057 0.0316 0.0717
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.0316 0.0316
Onchocerca volvulus 0.0057 0.0316 0.3561
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.1811 0.1811
Schistosoma mansoni hypothetical protein 0.0351 0.4606 0.4606
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.0848 0.0848
Echinococcus granulosus neuropeptide s receptor 0.0457 0.6153 0.6153
Brugia malayi beta-lactamase 0.0072 0.0533 0.1208
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.0533 0.1208
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.0848 0.0848
Mycobacterium ulcerans hypothetical protein 0.0072 0.0533 1
Mycobacterium tuberculosis Probable lipase LipE 0.0072 0.0533 0.0369
Mycobacterium ulcerans beta-lactamase 0.0072 0.0533 1
Brugia malayi beta-lactamase family protein 0.0072 0.0533 0.1208
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.0848 0.0848
Loa Loa (eye worm) hypothetical protein 0.0072 0.0533 0.1208
Loa Loa (eye worm) beta-lactamase 0.0072 0.0533 0.1208
Mycobacterium tuberculosis Probable hydrolase 0.0072 0.0533 0.0369
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0012 0.0012
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0057 0.0316 0.0316
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0386 0.7067
Leishmania major hypothetical protein, conserved 0.0072 0.0533 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0072 0.0533 0.0369
Loa Loa (eye worm) hypoxia-induced factor 1 0.0157 0.1778 0.403
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Brugia malayi Carboxylesterase family protein 0.0057 0.0316 0.0717
Schistosoma mansoni alpha-glucosidase 0.0137 0.1487 0.1487
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0533 1
Onchocerca volvulus 0.0072 0.0533 0.6281
Mycobacterium leprae Probable lipase LipE 0.0072 0.0533 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0034 0.5
Brugia malayi jmjC domain containing protein 0.0058 0.0324 0.0734
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0085 0.1585
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0533 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0386 0.7067
Onchocerca volvulus 0.0057 0.0316 0.3561
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0012 0.0012
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0386 0.0386
Mycobacterium tuberculosis Conserved protein 0.0072 0.0533 0.0369
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0533 1
Echinococcus multilocularis acetylcholinesterase 0.0338 0.4412 0.4412
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0032 0.0073
Toxoplasma gondii ABC1 family protein 0.0072 0.0533 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.4412 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0012 0.0012
Brugia malayi hypothetical protein 0.0057 0.0316 0.0717
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.0848 0.0848
Mycobacterium ulcerans lipase LipD 0.0072 0.0533 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0057 0.0316 0.5931
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0012 0.0027
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.0848 0.0848
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0533 0.0533
Schistosoma mansoni neuroligin 3 (S09 family) 0.0057 0.0316 0.0316
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0085 0.0085
Echinococcus multilocularis microtubule associated protein 2 0.0721 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0533 0.1208
Echinococcus granulosus acetylcholinesterase 0.0338 0.4412 0.4412
Echinococcus multilocularis neuropeptide receptor A26 0.0457 0.6153 0.6153
Mycobacterium ulcerans esterase/lipase LipP 0.0072 0.0533 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0012 0.0222
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0072 0.0533 1
Echinococcus multilocularis geminin 0.0351 0.4606 0.4606
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.1527 0.3462
Mycobacterium tuberculosis Probable esterase LipL 0.0072 0.0533 0.0369
Loa Loa (eye worm) hypothetical protein 0.0072 0.0533 0.1208
Loa Loa (eye worm) hypothetical protein 0.0338 0.4412 1
Echinococcus multilocularis neuroligin 0.0057 0.0316 0.0316
Echinococcus granulosus BC026374 protein S09 family 0.0057 0.0316 0.0316
Echinococcus granulosus carboxylesterase 5A 0.0338 0.4412 0.4412
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.0533 1
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0324 0.0324
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0386 0.0386
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0324 0.0324
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.0848 0.0848
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Onchocerca volvulus 0.0092 0.083 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0231 0.2847 0.6452
Echinococcus granulosus acetylcholinesterase 0.0338 0.4412 0.4412
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0085 0.1585
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0533 1
Onchocerca volvulus 0.0072 0.0533 0.6281
Loa Loa (eye worm) hypothetical protein 0.0072 0.0533 0.1208
Onchocerca volvulus 0.0057 0.0316 0.3561
Schistosoma mansoni gliotactin 0.0057 0.0316 0.0316
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0057 0.0316 0.0316
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0034 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0324 0.0324
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.0316 0.0316
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0386 0.0386
Brugia malayi hypoxia-induced factor 1 0.0157 0.1778 0.403
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0012 0.0012
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0324 0.0324
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.0533 0.0533
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0012 0.0222
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0012 0.0222
Loa Loa (eye worm) hypothetical protein 0.0171 0.1971 0.4467
Loa Loa (eye worm) hypothetical protein 0.0072 0.0533 0.1208
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0533 1
Brugia malayi Carboxylesterase family protein 0.0338 0.4412 1
Loa Loa (eye worm) acetyltransferase 0.014 0.1527 0.3462
Schistosoma mansoni microtubule-associated protein tau 0.0721 1 1
Onchocerca volvulus 0.0057 0.0316 0.3561
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.0324 0.0324
Echinococcus granulosus para nitrobenzyl esterase 0.0057 0.0316 0.0316
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.0324 0.0324
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.0848 0.1921
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0386 0.7244
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0012 0.0222
Schistosoma mansoni jumonji domain containing protein 0.0058 0.0324 0.0324
Brugia malayi Carboxylesterase family protein 0.0057 0.0316 0.0717
Echinococcus multilocularis acetylcholinesterase 0.0338 0.4412 0.4412
Brugia malayi jmjC domain containing protein 0.0058 0.0324 0.0734
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0386 0.7244
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0057 0.0316 0.5931
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.1811 0.4105
Echinococcus multilocularis BC026374 protein (S09 family) 0.0057 0.0316 0.0316
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0012 0.0012
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.1527 0.1527
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.1811 0.1811
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0085 0.1585
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0034 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0072 0.0533 0.0369
Mycobacterium leprae conserved hypothetical protein 0.0072 0.0533 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0324 0.0734
Trichomonas vaginalis esterase, putative 0.0072 0.0533 1
Echinococcus multilocularis neuropeptide s receptor 0.0457 0.6153 0.6153
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0533 1
Schistosoma mansoni acetylcholinesterase 0.0057 0.0316 0.0316
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.0848 0.0848
Mycobacterium tuberculosis Probable lipase LipD 0.0072 0.0533 0.0369
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0338 0.4412 0.4412
Echinococcus granulosus neuroligin 0.0057 0.0316 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0012 0.0222
Brugia malayi PAS domain containing protein 0.0051 0.0225 0.051
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0386 0.0119
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0533 1
Brugia malayi hypothetical protein 0.0171 0.1971 0.4467
Echinococcus granulosus geminin 0.0351 0.4606 0.4606
Echinococcus multilocularis carboxylesterase 5A 0.0338 0.4412 0.4412
Schistosoma mansoni single-minded 0.0051 0.0225 0.0225
Brugia malayi follicle stimulating hormone receptor 0.0231 0.2847 0.6452
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.0316 0.0316
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0072 0.0533 0.1208
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0032 0.0032
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.0533 0.1208
Mycobacterium tuberculosis Possible penicillin-binding protein 0.046 0.619 1
Brugia malayi Carboxylesterase family protein 0.0057 0.0316 0.0717
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0012 0.0012
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0386 0.7067
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0072 0.0533 0.0369
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.0533 0.0533
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0085 0.1585
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0012 0.3433
Loa Loa (eye worm) carboxylesterase 0.0338 0.4412 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0012 0.0027
Echinococcus granulosus single minded 2 0.0038 0.0032 0.0032
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0012 0.0222
Schistosoma mansoni alpha-glucosidase 0.0137 0.1487 0.1487
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.1811 0.1811
Echinococcus multilocularis para nitrobenzyl esterase 0.0057 0.0316 0.0316
Onchocerca volvulus 0.0057 0.0316 0.3561
Loa Loa (eye worm) carboxylesterase 0.0057 0.0316 0.0717
Loa Loa (eye worm) hypothetical protein 0.0057 0.0316 0.0717
Mycobacterium ulcerans carboxylesterase, LipT 0.0057 0.0316 0.567
Mycobacterium tuberculosis Conserved protein 0.0072 0.0533 0.0369
Onchocerca volvulus 0.0072 0.0533 0.6281
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0533 1
Mycobacterium tuberculosis Conserved protein 0.0072 0.0533 0.0369
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0533 0.0533
Loa Loa (eye worm) acetylcholinesterase 1 0.0338 0.4412 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.1527 0.1527
Echinococcus granulosus neuropeptide receptor A26 0.0457 0.6153 0.6153
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.147 0.147
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.0225 0.0225
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.1811 0.4105
Brugia malayi Carboxylesterase family protein 0.0057 0.0316 0.0717
Brugia malayi Carboxylesterase family protein 0.0338 0.4412 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0386 0.0386

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 128 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus aureus (SFCO-1a) ChEMBL. 2502627
MIC (functional) = 128 ug ml-1 In vitro minimum inhibitory concentration against Enterococcus faecalis (STCO-19) ChEMBL. 2502627

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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