Detailed information for compound 71962

Basic information

Technical information
  • TDR Targets ID: 71962
  • Name: 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl ]-2-oxopiperazin-1-yl]-N-[2-(3-methylimidazol -4-yl)ethyl]acetamide
  • MW: 496.003 | Formula: C20H22ClN5O4S2
  • H donors: 1 H acceptors: 5 LogP: 1.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1CCN(CC1=O)S(=O)(=O)c1cc2c(s1)cc(cc2)Cl)NCCc1cncn1C
  • InChi: 1S/C20H22ClN5O4S2/c1-24-13-22-10-16(24)4-5-23-18(27)11-25-6-7-26(12-19(25)28)32(29,30)20-8-14-2-3-15(21)9-17(14)31-20/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,23,27)
  • InChiKey: VDMOSQMSSHIXRC-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-(6-chlorobenzothiophen-2-yl)sulfonyl-2-oxo-piperazin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]acetamide
  • 2-[4-[(6-chloro-2-benzothiophenyl)sulfonyl]-2-oxo-1-piperazinyl]-N-[2-(3-methyl-4-imidazolyl)ethyl]acetamide
  • 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-piperazin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]ethanamide
  • 2-[4-(6-chlorobenzothiophen-2-yl)sulfonyl-2-keto-piperazino]-N-[2-(3-methylimidazol-4-yl)ethyl]acetamide
  • 2-[4-(6-chlorobenzothiophen-2-yl)sulfonyl-2-keto-piperazin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens plasminogen activator, tissue Starlite/ChEMBL References
Homo sapiens protein C (inactivator of coagulation factors Va and VIIIa) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus granulosus glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0106 0.0412 0.0629
Loa Loa (eye worm) hypothetical protein 0.0661 0.65 1
Schistosoma mansoni hypothetical protein 0.0069 0.0003 0.004
Brugia malayi Trypsin family protein 0.0129 0.0664 0.1018
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0129 0.0664 1
Echinococcus granulosus tissue type plasminogen activator 0.0069 0.0003 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.0664 0.1018
Trypanosoma cruzi hypothetical protein, conserved 0.0069 0.0003 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0129 0.0664 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.0664 0.1018
Loa Loa (eye worm) hypothetical protein 0.0331 0.2884 0.4434
Leishmania major hypothetical protein, conserved 0.0069 0.0003 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0661 0.65 1
Onchocerca volvulus 0.0129 0.0664 0.1018
Plasmodium falciparum cysteine repeat modular protein 1 0.0069 0.0003 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0069 0.0003 1
Brugia malayi ecdysteroid receptor 0.0661 0.65 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0069 0.0003 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM Inhibition of Coagulation factor Xa ChEMBL. 11958994
Ki (binding) = 12 nM Compound was evaluated for the inhibitory activity against Coagulation factor X ChEMBL. 10937736
Ki (binding) = 12 nM Inhibition of Coagulation factor Xa ChEMBL. 11958994
Ki (binding) = 12 nM Compound was evaluated for the inhibitory activity against Coagulation factor X ChEMBL. 10937736
Ki (binding) > 2900 nM Compound was evaluated for the inhibitory activity against trypsin. ChEMBL. 10937736
Ki (binding) > 2900 nM Compound was evaluated for the inhibitory activity against trypsin. ChEMBL. 10937736
Ki (binding) > 4000 nM Compound was evaluated for the inhibitory activity against thrombin ChEMBL. 10937736
Ki (binding) > 4000 nM Compound was evaluated for the inhibitory activity against thrombin ChEMBL. 10937736
Ki (binding) > 7300 nM Compound was evaluated for the inhibitory activity against plasmin ChEMBL. 10937736
Ki (binding) > 7300 nM Compound was evaluated for the inhibitory activity against plasmin ChEMBL. 10937736
Ki (binding) > 8700 nM Compound was evaluated for the inhibitory activity against t-PA. ChEMBL. 10937736
Ki (binding) > 8700 nM Compound was evaluated for the inhibitory activity against t-PA. ChEMBL. 10937736
Ki (binding) > 18000 nM Compound was evaluated for the inhibitory activity against Activated protein C ChEMBL. 10937736
Ki (binding) > 18000 nM Compound was evaluated for the inhibitory activity against Activated protein C ChEMBL. 10937736

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

2 literature references were collected for this gene.

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