Detailed information for compound 170547

Basic information

Technical information
  • TDR Targets ID: 170547
  • Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylet hyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(thiadiaz ol-4-yl)phenyl]methyl]acetamide
  • MW: 517.939 | Formula: C22H18ClF2N7O2S
  • H donors: 2 H acceptors: 5 LogP: 2.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nnsc1
  • InChi: 1S/C22H18ClF2N7O2S/c23-18-10-28-20(29-13-22(24,25)17-7-3-4-8-26-17)21(34)32(18)11-19(33)27-9-14-5-1-2-6-15(14)16-12-35-31-30-16/h1-8,10,12H,9,11,13H2,(H,27,33)(H,28,29)
  • InChiKey: KMLVXUITTLDAQL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[[2-(thiadiazol-4-yl)phenyl]methyl]acetamide
  • 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-1-pyrazinyl]-N-[[2-(4-thiadiazolyl)phenyl]methyl]acetamide
  • 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2-oxo-pyrazin-1-yl]-N-[[2-(1,2,3-thiadiazol-4-yl)phenyl]methyl]ethanamide
  • 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-keto-pyrazin-1-yl]-N-[2-(thiadiazol-4-yl)benzyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

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
Chlamydia trachomatis DNA polymerase I 0.0064 0.768 0.5
Echinococcus granulosus acetylcholinesterase 0.0076 1 1
Mycobacterium ulcerans DNA polymerase I 0.0064 0.768 1
Onchocerca volvulus 0.0021 0 0.5
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0022 0.0156 1
Brugia malayi Carboxylesterase family protein 0.0076 1 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.4339 1
Loa Loa (eye worm) carboxylesterase 0.0076 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0076 1 1
Echinococcus multilocularis acetylcholinesterase 0.0076 1 1
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0064 0.768 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0076 1 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.4339 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0064 0.768 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0076 1 1
Echinococcus granulosus carboxylesterase 5A 0.0076 1 1
Echinococcus multilocularis acetylcholinesterase 0.0076 1 1
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0045 0.4339 1
Echinococcus granulosus acetylcholinesterase 0.0076 1 1
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0045 0.4339 1
Loa Loa (eye worm) hypothetical protein 0.0076 1 1
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.4339 1
Treponema pallidum DNA polymerase I (polA) 0.0064 0.768 0.5
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0045 0.4339 0.5
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0064 0.768 1
Loa Loa (eye worm) hypothetical protein 0.0076 1 1

Activities

Activity type Activity value Assay description Source Reference
2x APTT (functional) = 0.6 uM Ability to double the activated partial thromboplastin time (2x APTT) in human plasma ChEMBL. 15163182
Ki (binding) = 0.84 nM Inhibitory potency against human thrombin ChEMBL. 15163182
Ki (binding) = 0.84 nM Inhibitory potency against human thrombin ChEMBL. 15163182

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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