Detailed information for compound 258685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 222.264 | Formula: C10H10N2O2S
  • H donors: 1 H acceptors: 1 LogP: 1.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(=S)Nc1ccc(c(c1)OC)OC
  • InChi: 1S/C10H10N2O2S/c1-13-8-4-3-7(5-9(8)14-2)12-10(15)6-11/h3-5H,1-2H3,(H,12,15)
  • InChiKey: WCVBWQGQDNCWBM-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
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0063 0.0224 0.0318
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Loa Loa (eye worm) inositol-1 0.004 0.0097 0.0115
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0259 0.0404
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0097 0.1457
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0487 0.2616 0.4466
Echinococcus granulosus tar DNA binding protein 0.0069 0.0259 0.0404
Mycobacterium ulcerans penicillin-binding lipoprotein 0.033 0.1729 0.1915
Treponema pallidum penicillin-binding protein (pbp-1) 0.1797 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.0224 0.0318
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0172 0.0839 0.1851
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0061 0.0211 0.0285
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0123 0.0031
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0062 0.0929
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Treponema pallidum penicillin-binding protein (pbp-3) 0.1552 0.8617 0.8597
Echinococcus multilocularis L aminoadipate semialdehyde 0.0172 0.0839 0.1851
Loa Loa (eye worm) glutaminase 2 0.0576 0.3118 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0836 0.4584 0.7798
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.033 0.1729 0.2951
Loa Loa (eye worm) RNA binding protein 0.0069 0.0259 0.0645
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0141 0.0665 0.1416
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0487 0.2616 0.4396
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0576 0.3116 0.5259
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0259 0.0404
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0141 0.0665 0.1416
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0259 0.0645
Echinococcus multilocularis microtubule associated protein 2 0.0752 0.4107 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0172 0.0839 0.2544
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Trichomonas vaginalis DNA polymerase eta, putative 0.0045 0.0123 0.0059
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0129 0.0597 0.1248
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0259 0.0404
Loa Loa (eye worm) glutaminase 0.0576 0.3118 1
Schistosoma mansoni lipoxygenase 0.009 0.0378 0.0702
Loa Loa (eye worm) hypothetical protein 0.0063 0.0224 0.0532
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0123 0.0561 0.0544
Brugia malayi Pre-SET motif family protein 0.0438 0.2339 0.7451
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0224 0.0318
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0048 0.0143 0.3596
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0123 0.0561 0.0957
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.075 0.0767
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1063 0.5858 0.6762
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.033 0.1729 0.2862
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0048 0.0143 0.0244
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0123 0.0561 0.1156
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0073 0.0125
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1063 0.5858 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0129 0.0597 0.1248
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0062 0.0929
Echinococcus granulosus microtubule associated protein 2 0.0752 0.4107 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 0.1672 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Echinococcus multilocularis transcription factor Dp 1 0.0082 0.033 0.0581
Treponema pallidum fructose-bisphosphate aldolase 0.032 0.1672 0.1552
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0123 0.0561 0.1156
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0259 0.0404
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0438 0.2339 0.7451
Onchocerca volvulus 0.0172 0.0839 0.2504
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0048 0.0143 0.0046
Plasmodium vivax SET domain protein, putative 0.0063 0.0224 1
Schistosoma mansoni microtubule-associated protein tau 0.0752 0.4107 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0.0224 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0123 0.0561 0.0544
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0123 0.0561 0.1156
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0141 0.0665 0.1972
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0141 0.0665 0.1972
Chlamydia trachomatis transglycolase/transpeptidase 0.0817 0.4475 0.4395
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0048 0.0143 0.0054
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0141 0.0665 1
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0123 0.0031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0224 0.0318
Trichomonas vaginalis conserved hypothetical protein 0.0836 0.4584 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0576 0.3116 0.3543
Treponema pallidum penicillin-binding protein (pbp-2) 0.0836 0.4584 0.4506
Leishmania major phosphopantetheinyl transferase-like protein 0.0048 0.0143 0.2146
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 0.1672 1
Schistosoma mansoni lipoxygenase 0.0129 0.0597 0.1248
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0141 0.0665 0.3604
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0063 0.0224 0.0318
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0123 0.0466
Brugia malayi RNA binding protein 0.0069 0.0259 0.0645
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0224 0.0318
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0123 0.0561 0.8434
Entamoeba histolytica hypothetical protein 0.0048 0.0143 0.0291
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0259 0.0404
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0123 0.0466
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0836 0.4584 0.5267
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0123 0.0466
Loa Loa (eye worm) hypothetical protein 0.0172 0.0839 0.2544
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0045 0.0123 0.0059
Schistosoma mansoni glutaminase 0.0576 0.3118 0.7535
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0576 0.3116 0.5319
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0123 0.0561 0.1632
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0123 0.1855
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0123 0.0466
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0097 0.1457
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0141 0.0665 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0048 0.0143 0.3596
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0048 0.0143 0.5
Echinococcus granulosus dna polymerase kappa 0.0045 0.0123 0.0066
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0141 0.0665 0.1416
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.0224 0.0318
Brugia malayi TAR-binding protein 0.0069 0.0259 0.0645
Brugia malayi Pre-SET motif family protein 0.0063 0.0224 0.0532
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1552 0.8617 1
Giardia lamblia Fructose-bisphosphate aldolase 0.032 0.1672 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0172 0.0839 0.1851
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1063 0.5858 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Trichomonas vaginalis glutaminase, putative 0.0576 0.3118 0.6733
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0259 0.0645
Brugia malayi Inositol-1 0.004 0.0097 0.0115
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1797 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0141 0.0665 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0048 0.0143 0.0054
Trypanosoma brucei hypothetical protein, conserved 0.0048 0.0143 0.2146
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Onchocerca volvulus 0.0499 0.268 1
Trichomonas vaginalis set domain proteins, putative 0.0499 0.268 0.5757
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0083 0.1243
Brugia malayi glutaminase DH11.1 0.0576 0.3118 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0114 0.0514 0.148
Echinococcus granulosus transcription factor Dp 1 0.0082 0.033 0.0581
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0261 0.1339 0.2285
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0259 0.0645
Mycobacterium ulcerans glutaminase 0.0576 0.3118 0.3546
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.075 0.1281
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0259 0.0404
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1672 0.3511
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0141 0.0665 1
Trypanosoma brucei unspecified product 0.0038 0.0083 0.1243
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0123 0.1855
Mycobacterium leprae conserved hypothetical protein 0.0048 0.0143 0.012
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.075 0.1171
Echinococcus multilocularis dna polymerase kappa 0.0045 0.0123 0.0066
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0123 0.1855

Activities

Activity type Activity value Assay description Source Reference
Zone diameter (functional) 0 mM Antibacterial activity was determined against gram positive bacteria - Staphylococcus aureus(ATCC 9144); Inactive ChEMBL. No reference
Zone diameter (functional) 0 mM Antibacterial activity was determined against gram positive bacteria - Enterococcus faecalis (ATCC 29212); Inactive ChEMBL. No reference
Zone diameter (functional) 0 mM Antibacterial activity was determined against gram positive bacteria - Streptococcus pyogenes(ATCC 19165); Inactive ChEMBL. No reference
Zone diameter (functional) 0 mM Antibacterial activity was determined against gram positive bacteria - Listeria monocytogenes(CIP 82110T); Inactive ChEMBL. No reference

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

No literature references available for this target.

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