Detailed information for compound 943666

Basic information

Technical information
  • TDR Targets ID: 943666
  • Name: 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
  • MW: 207.679 | Formula: C10H6ClNS
  • H donors: 0 H acceptors: 1 LogP: 3.22 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCc1csc2c1cc(Cl)cc2
  • InChi: 1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
  • InChiKey: JTPXNKOVUOJIKL-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(5-chlorobenzothiophen-3-yl)acetonitrile
  • 2-(5-chloro-3-benzothiophenyl)acetonitrile
  • 2-(5-chloro-1-benzothiophen-3-yl)ethanenitrile
  • 23799-60-2
  • ST5406833
  • ZINC00162018

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
Trichomonas vaginalis cyclins, putative 0.0198 0.2388 0.2388
Brugia malayi Cyclin, N-terminal domain containing protein 0.0198 0.2388 0.2172
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0099 0.0275 0.0268
Leishmania major proteasome beta 5 subunit, putative 0.0552 1 1
Echinococcus multilocularis cyclin B 0.0198 0.2388 0.2172
Loa Loa (eye worm) hypothetical protein 0.0198 0.2388 0.2172
Trichomonas vaginalis cyclins, putative 0.0198 0.2388 0.2388
Trichomonas vaginalis cyclin D, putative 0.0147 0.1287 0.1287
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Plasmodium falciparum proteasome subunit beta type-5 0.0552 1 1
Echinococcus granulosus cyclins 0.0147 0.1287 0.104
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.1287 0.1287
Schistosoma mansoni cyclin B3 0.0376 0.622 0.6217
Trichomonas vaginalis cyclin B, putative 0.0198 0.2388 0.2388
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Trichomonas vaginalis cyclins, putative 0.0147 0.1287 0.1287
Echinococcus multilocularis cyclin B3 1 0.0147 0.1287 0.104
Trypanosoma brucei mitotic cyclin 6 0.0198 0.2388 0.2172
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0198 0.2388 0.2172
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0552 1 1
Trypanosoma cruzi cyclin, putative 0.0198 0.2388 0.2172
Echinococcus granulosus cyclin b3 0.0147 0.1287 0.104
Echinococcus multilocularis proteasome (prosome, macropain) 0.0552 1 1
Trichomonas vaginalis cyclin B, putative 0.0198 0.2388 0.2388
Echinococcus granulosus cyclins 0.0147 0.1287 0.104
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0552 1 1
Trichomonas vaginalis cyclin B, putative 0.0198 0.2388 0.2388
Plasmodium falciparum cyclin 0.0147 0.1287 0.104
Loa Loa (eye worm) cyclin domain-containing protein 0.0376 0.622 0.6113
Trichomonas vaginalis cyclin B, putative 0.0198 0.2388 0.2388
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Entamoeba histolytica cyclin family protein 0.0147 0.1287 0.104
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0552 1 1
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Mycobacterium ulcerans proteasome PrcB 0.0552 1 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0099 0.0275 0.0275
Onchocerca volvulus 0.0198 0.2388 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0552 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0552 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0552 1 1
Echinococcus multilocularis cyclin b3 0.0147 0.1287 0.104
Trichomonas vaginalis cyclins, putative 0.0198 0.2388 0.2388
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0552 1 1
Trichomonas vaginalis cyclin D, putative 0.0147 0.1287 0.1287
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0552 1 0.5
Toxoplasma gondii hypothetical protein 0.0111 0.0528 0.0259
Giardia lamblia Cyclin A 0.0147 0.1287 0.104
Trichomonas vaginalis cyclin A, putative 0.0198 0.2388 0.2388
Brugia malayi Cyclin, N-terminal domain containing protein 0.0376 0.622 0.6113
Trypanosoma cruzi cyclin 6, putative 0.0198 0.2388 0.2172
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0376 0.622 0.6113
Brugia malayi Cyclin, N-terminal domain containing protein 0.0198 0.2388 0.2172
Giardia lamblia Hypothetical protein 0.0147 0.1287 0.104
Schistosoma mansoni cyclins 0.0147 0.1287 0.1281
Leishmania major cyclin 0.0198 0.2388 0.2172
Schistosoma mansoni cyclin B 0.0198 0.2388 0.2382
Trichomonas vaginalis cyclins, putative 0.0198 0.2388 0.2388
Entamoeba histolytica cyclin, putative 0.0147 0.1287 0.104
Trypanosoma cruzi cyclin, putative 0.0198 0.2388 0.2172
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0552 1 0.5
Echinococcus granulosus proteasome prosome macropain 0.0552 1 1
Entamoeba histolytica cyclin family protein 0.0147 0.1287 0.104
Plasmodium vivax proteasome subunit beta type-5, putative 0.0552 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0552 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0198 0.2388 0.2172
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0552 1 1
Echinococcus granulosus cyclins 0.0147 0.1287 0.104
Trichomonas vaginalis cyclin B, putative 0.0147 0.1287 0.1287
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Echinococcus granulosus cyclins 0.0147 0.1287 0.104
Echinococcus granulosus cyclins 0.0147 0.1287 0.104
Trypanosoma cruzi CYC2-like cyclin, putative 0.0198 0.2388 0.2172
Echinococcus granulosus cyclin B 0.0198 0.2388 0.2172
Echinococcus granulosus cyclin B3 1 0.0147 0.1287 0.104
Loa Loa (eye worm) hypothetical protein 0.0198 0.2388 0.2172
Echinococcus multilocularis cyclins 0.0147 0.1287 0.104
Entamoeba histolytica cyclin, putative 0.0198 0.2388 0.2172
Trichomonas vaginalis cyclin B3, putative 0.0147 0.1287 0.1287
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0376 0.622 0.6113

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 51 uM Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay ChEMBL. 25458499

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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