Detailed information for compound 1760642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.311 | Formula: C14H9FN4OS
  • H donors: 0 H acceptors: 3 LogP: 3.04 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1Cc1nnc2n1nc(s2)c1ccoc1
  • InChi: 1S/C14H9FN4OS/c15-11-4-2-1-3-9(11)7-12-16-17-14-19(12)18-13(21-14)10-5-6-20-8-10/h1-6,8H,7H2
  • InChiKey: GTTCAAURUZPYCT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.3044 0.3044
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Loa Loa (eye worm) carboxylesterase 0.0014 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Echinococcus multilocularis lamin 0.0029 0.0692 0.2231
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0029 0.0692 0.0692
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0092 0.0076
Schistosoma mansoni hypothetical protein 0.0053 0.1767 0.5785
Loa Loa (eye worm) hypothetical protein 0.0082 0.3044 0.3044
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0014 0.0016 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0014 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Brugia malayi Carboxylesterase family protein 0.0082 0.3044 0.3032
Loa Loa (eye worm) carboxylesterase 0.0014 0.0016 0.0016
Mycobacterium tuberculosis Carboxylesterase LipT 0.0014 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0668 0.0668
Echinococcus multilocularis acetylcholinesterase 0.0082 0.3044 1
Onchocerca volvulus 0.0029 0.0692 1
Echinococcus multilocularis lamin dm0 0.0029 0.0692 0.2231
Echinococcus granulosus carboxylesterase 5A 0.0082 0.3044 1
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.3044 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.3044 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 1 1
Brugia malayi intermediate filament protein 0.0029 0.0692 0.0677
Echinococcus granulosus lamin dm0 0.0029 0.0692 0.2231
Echinococcus multilocularis acetylcholinesterase 0.0082 0.3044 1
Echinococcus multilocularis musashi 0.0029 0.0692 0.2231
Schistosoma mansoni intermediate filament proteins 0.0029 0.0692 0.2231
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0014 0.0016 0.5
Echinococcus granulosus acetylcholinesterase 0.0082 0.3044 1
Echinococcus granulosus lamin 0.0029 0.0692 0.2231
Onchocerca volvulus 0.0029 0.0692 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0024 0.0025
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0024 0.0025
Loa Loa (eye worm) hypothetical protein 0.0082 0.3044 0.3044
Brugia malayi Carboxylesterase family protein 0.0082 0.3044 0.3032
Loa Loa (eye worm) carboxylesterase 0.0082 0.3044 0.3044
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0692 0.0677
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0014 0.0016 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0692 0.0692
Trichomonas vaginalis spcc417.12 protein, putative 0.0014 0.0016 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0092 0.0092
Echinococcus granulosus intermediate filament protein 0.0029 0.0692 0.2231
Schistosoma mansoni lamin 0.0029 0.0692 0.2231
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0692 0.0692
Loa Loa (eye worm) hypothetical protein 0.0014 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0014 0.0016 0.0016
Echinococcus granulosus acetylcholinesterase 0.0082 0.3044 1
Schistosoma mansoni lamin 0.0029 0.0692 0.2231

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.78 uM Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry ChEMBL. 23603045

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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