Detailed information for compound 1681258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 219.303 | Formula: C12H13NOS
  • H donors: 1 H acceptors: 2 LogP: 2.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(c1scnc1C)c1ccccc1
  • InChi: 1S/C12H13NOS/c1-9-12(15-8-13-9)11(7-14)10-5-3-2-4-6-10/h2-6,8,11,14H,7H2,1H3
  • InChiKey: FBJUBSLSSWBUMH-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 granulosus lysine specific demethylase 5A 0.0068 0.1678 0.1613
Echinococcus multilocularis caspase 0.0249 0.8982 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0 0.5
Echinococcus multilocularis caspase 8 0.0082 0.2223 0.2193
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1043 0.083
Echinococcus granulosus caspase 8 0.0082 0.2223 0.2239
Trypanosoma cruzi metacaspase, putative 0.0082 0.2223 0.4048
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0082 0.2223 1
Trypanosoma cruzi metacaspase 5, putative 0.0082 0.2223 0.4048
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.0163 0.5492 0.5
Entamoeba histolytica aspartyl aminopeptidase, putative 0.0163 0.5492 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.061 0.0331
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.0163 0.5492 1
Trypanosoma cruzi metacaspase, putative 0.0082 0.2223 0.4048
Echinococcus granulosus caspase 3 0.0168 0.5688 0.6218
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Trypanosoma cruzi metacaspase 5, putative 0.0082 0.2223 0.4048
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0163 0.5492 1
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0163 0.5492 0.4361
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Loa Loa (eye worm) hypothetical protein 0.0163 0.5492 0.6344
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.1678 0.1563
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1678 0.1563
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2223 0.0273
Trypanosoma cruzi metacaspase, putative 0.0082 0.2223 0.4048
Echinococcus granulosus caspase 2 0.0129 0.4148 0.445
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0324 0.0059
Trichomonas vaginalis set domain proteins, putative 0.0274 1 1
Onchocerca volvulus Cell death protein 3 homolog 0.0129 0.4148 0.3952
Trypanosoma brucei metacaspase 5, putative 0.0082 0.2223 0.4048
Schistosoma mansoni jumonji domain containing protein 0.0068 0.1678 0.1563
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0163 0.5492 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0324 0.0374
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0082 0.2223 0.2193
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1043 0.1204
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2223 0.0273
Plasmodium vivax hypothetical protein, conserved 0.0082 0.2223 0.3674
Onchocerca volvulus 0.0048 0.0854 0.0548
Brugia malayi Aspartyl aminopeptidase 0.0163 0.5492 0.6344
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.0163 0.5492 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1043 0.083
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1678 0.1563
Brugia malayi Pre-SET motif family protein 0.0035 0.0324 0.0374
Trypanosoma cruzi metacaspase, putative 0.0082 0.2223 0.4048
Loa Loa (eye worm) aspartyl aminopeptidase 0.0163 0.5492 0.6344
Schistosoma mansoni caspase-7 (C14 family) 0.0129 0.4148 0.4417
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0082 0.2223 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1043 0.0884
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0163 0.5492 0.5969
Brugia malayi Cytochrome P450 family protein 0.0061 0.1374 0.1587
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0.1678 0.1563
Echinococcus granulosus apoptotic protease activating factor 1 0.0048 0.0854 0.0668
Trypanosoma brucei metacaspase 0.0082 0.2223 0.4048
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0082 0.2223 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0249 0.8982 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0249 0.8982 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.8656 1
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.0163 0.5492 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.061 0.0331
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0163 0.5492 0.5969
Entamoeba histolytica aminopeptidase, putative 0.0163 0.5492 1
Schistosoma mansoni hypothetical protein 0.0048 0.0854 0.0613
Brugia malayi Pre-SET motif family protein 0.0241 0.8656 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2223 0.0273
Loa Loa (eye worm) hypothetical protein 0.0129 0.4148 0.4792
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0082 0.2223 0.2568
Loa Loa (eye worm) hypothetical protein 0.0048 0.0854 0.0987
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.1374 0.1587
Schistosoma mansoni caspase-7 (C14 family) 0.0249 0.8982 1
Brugia malayi Cell death protein 3 precursor 0.0129 0.4148 0.4792
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1043 0.083
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2223 0.0273
Schistosoma mansoni hypothetical protein 0.0042 0.061 0.0331
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Trypanosoma brucei metacaspase MCA2 0.0082 0.2223 0.4048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1043 0.083
Loa Loa (eye worm) hypothetical protein 0.0163 0.5492 0.6344
Echinococcus multilocularis caspase 2 0.0129 0.4148 0.4417
Echinococcus granulosus caspase 0.0249 0.8982 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1678 0.1938
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.0163 0.5492 0.5
Plasmodium vivax metacaspase 1, putative 0.0082 0.2223 0.3674
Leishmania major metacaspase, putative 0.0082 0.2223 0.4048
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.1678 0.1613
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0163 0.5492 0.4361
Trypanosoma brucei Metacaspase-4 0.0082 0.2223 0.4048
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1043 0.083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1043 0.0884
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0163 0.5492 0.4361
Brugia malayi hypothetical protein 0.0042 0.061 0.0705
Brugia malayi jmjC domain containing protein 0.0068 0.1678 0.1938
Echinococcus multilocularis aspartyl aminopeptidase 0.0163 0.5492 0.5969
Echinococcus multilocularis caspase 3 0.0168 0.5688 0.6196
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2223 0.0273
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1043 0.1204
Schistosoma mansoni caspase-3 (C14 family) 0.0249 0.8982 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0048 0.0854 0.0613
Plasmodium falciparum M18 aspartyl aminopeptidase 0.0163 0.5492 1
Brugia malayi hypothetical protein 0.0048 0.0854 0.0987
Echinococcus granulosus aspartyl aminopeptidase 0.0163 0.5492 0.5992
Loa Loa (eye worm) hypothetical protein 0.0082 0.2223 0.2568
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0082 0.2223 0.0273
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.2223 0.0273
Trypanosoma brucei metacaspase MCA3 0.0082 0.2223 0.4048
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.061 0.0388
Brugia malayi jmjC domain containing protein 0.0068 0.1678 0.1938
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.0163 0.5492 1

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 32.9 ng/ml Drug uptake in C57BL/6 mouse brain at 4.5 umol/kg, ip after 20 mins ChEMBL. 22779770

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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