Detailed information for compound 168602

Basic information

Technical information
  • TDR Targets ID: 168602
  • Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylet hyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol -1-yl)phenyl]methyl]acetamide
  • MW: 501.877 | Formula: C21H18ClF2N9O2
  • H donors: 2 H acceptors: 6 LogP: 1.37 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1cnnn1
  • InChi: 1S/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)
  • InChiKey: QXLCIUFWQIKEDT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide
  • 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-1-pyrazinyl]-N-[[2-(1-tetrazolyl)phenyl]methyl]acetamide
  • 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2-oxo-pyrazin-1-yl]-N-[[2-(1,2,3,4-tetrazol-1-yl)phenyl]methyl]ethanamide
  • 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-keto-pyrazin-1-yl]-N-[2-(tetrazol-1-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
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0116 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0116 1 1
Schistosoma mansoni thyroid hormone receptor 0.0116 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0116 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0116 1 1
Brugia malayi nuclear hormone receptor 0.0116 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0116 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0116 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0116 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0062 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0062 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0116 1 1
Onchocerca volvulus 0.0116 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0116 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0116 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0116 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0116 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0116 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0116 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0062 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0116 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0116 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0062 0.1071 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0116 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0062 0.1071 0.1071
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0116 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0116 1 1
Echinococcus granulosus FTZ F1 alpha 0.0116 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0116 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0116 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0062 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0116 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0116 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0116 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0062 0.1071 0.1071
Echinococcus multilocularis FTZ F1 alpha 0.0116 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0116 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0116 1 1
Schistosoma mansoni coup transcription factor 0.0116 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0062 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0116 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0116 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0116 1 1
Schistosoma mansoni nuclear hormone receptor 0.0116 1 1
Brugia malayi nuclear receptor RXR 0.0062 0.1071 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0116 1 1
Schistosoma mansoni thyroid hormone receptor 0.0116 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0062 0.1071 0.1071
Brugia malayi nuclear receptor NHR-88 0.0116 1 1
Brugia malayi hypothetical protein 0.0062 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0062 0.1071 0.1071
Echinococcus granulosus ecdysone induced protein 78C 0.0116 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0116 1 1
Brugia malayi steroid hormone receptor 0.0116 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0116 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1071 0.1071
Brugia malayi hypothetical protein 0.0062 0.1071 0.1071
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0116 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0116 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1

Activities

Activity type Activity value Assay description Source Reference
2x APTT (functional) = 0.22 uM Ability to double the activated partial thromboplastin time (2x APTT) in human plasma ChEMBL. 15163182
Ki (binding) = 0.096 nM Inhibitory potency against human thrombin ChEMBL. 15163182
Ki (binding) = 0.096 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.