Detailed information for compound 257499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 252.29 | Formula: C11H12N2O3S
  • H donors: 1 H acceptors: 1 LogP: 1.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=S)C#N)cc(c1OC)OC
  • InChi: 1S/C11H12N2O3S/c1-14-8-4-7(13-10(17)6-12)5-9(15-2)11(8)16-3/h4-5H,1-3H3,(H,13,17)
  • InChiKey: MSSMFSJFHVYTBA-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 tyrosyl DNA phosphodiesterase 1 0.0139 0.0664 0.7624
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0325 0.1728 0.2771
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0824 0.4568 0.5248
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Chlamydia trachomatis transglycolase/transpeptidase 0.0805 0.446 0.4379
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Mycobacterium ulcerans glutaminase 0.0289 0.1517 0.1648
Treponema pallidum penicillin-binding protein (pbp-1) 0.1777 1 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.0833 0.3406
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0121 0.056 0.0519
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0139 0.0664 0.3391
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 0.1631 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0225 0.1477
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0824 0.4568 0.7737
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.012 0.1812
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0047 0.0143 0.0027
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1531 0.8597 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0121 0.056 0.259
Trypanosoma brucei DNA polymerase IV, putative 0.0036 0.0081 0.1214
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0047 0.0143 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.0732 0.0722
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0479 0.2605 0.4443
Treponema pallidum penicillin-binding protein (pbp-2) 0.0824 0.4568 0.449
Trichomonas vaginalis conserved hypothetical protein 0.0824 0.4568 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Trypanosoma brucei DNA polymerase kappa, putative 0.0033 0.006 0.0907
Echinococcus granulosus L aminoadipate semialdehyde 0.0168 0.0833 1
Trypanosoma brucei unspecified product 0.0036 0.0081 0.1214
Loa Loa (eye worm) glutaminase 0.0289 0.1517 0.6423
Onchocerca volvulus 0.049 0.2668 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0325 0.1728 0.1897
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0047 0.0143 0.0027
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0139 0.0664 0.7624
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0479 0.2605 0.4304
Brugia malayi Pre-SET motif family protein 0.0062 0.0225 0.0728
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0121 0.056 0.6172
Loa Loa (eye worm) hypothetical protein 0.0062 0.0225 0.0728
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.0583 0.6488
Giardia lamblia Fructose-bisphosphate aldolase 0.0308 0.1631 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0168 0.0833 0.4702
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0047 0.0143 0.0244
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0121 0.056 0.0955
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0139 0.0664 0.3498
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0568 0.3108 0.53
Loa Loa (eye worm) glutaminase 2 0.0289 0.1517 0.6423
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0151 0.0732 0.1029
Schistosoma mansoni lipoxygenase 0.0124 0.0583 0.2764
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0112 0.0514 0.2
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.012 0.1812
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0325 0.1728 0.2947
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0139 0.0664 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1051 0.5863 0.6775
Leishmania major phosphopantetheinyl transferase-like protein 0.0047 0.0143 0.2158
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1777 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0139 0.0664 0.266
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0431 0.2329 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0213 0.1295
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0225 0.1477
Treponema pallidum penicillin-binding protein (pbp-3) 0.1531 0.8597 0.8576
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0256 0.1334 0.2275
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.0732 0.1248
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0121 0.056 0.2203
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1051 0.5863 1
Treponema pallidum fructose-bisphosphate aldolase 0.0308 0.1631 0.151
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0225 0.1477
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0568 0.3108 0.5183
Brugia malayi Pre-SET motif family protein 0.0431 0.2329 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0139 0.0664 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Onchocerca volvulus 0.0168 0.0833 0.2487
Schistosoma mansoni glutaminase 0.0289 0.1517 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0033 0.006 0.0907
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0121 0.056 0.0519
Brugia malayi glutaminase DH11.1 0.0289 0.1517 0.6423
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1051 0.5863 1
Trichomonas vaginalis set domain proteins, putative 0.049 0.2668 0.5728
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0121 0.056 0.844
Echinococcus multilocularis transcription factor Dp 1 0.008 0.0331 0.2954
Plasmodium vivax SET domain protein, putative 0.0062 0.0225 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0168 0.0833 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0139 0.0664 0.266
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0568 0.3108 0.3524
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0121 0.056 0.6172
Echinococcus granulosus transcription factor Dp 1 0.008 0.0331 0.2954
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.0583 0.6488
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0139 0.0664 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0139 0.0664 1
Trichomonas vaginalis glutaminase, putative 0.0289 0.1517 0.3141
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0225 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 0.1631 1
Schistosoma mansoni lipoxygenase 0.0087 0.0369 0.1112
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.1631 0.3397
Trypanosoma brucei hypothetical protein, conserved 0.0047 0.0143 0.2158
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0168 0.0833 0.3406
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.012 0.1812

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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