Detailed information for compound 64641

Basic information

Technical information
  • TDR Targets ID: 64641
  • Name: 2-(3-cyanonaphthalen-2-yl)-5-methyl-N-[4-(2-s ulfamoylphenyl)phenyl]pyrazole-3-carboxamide
  • MW: 507.563 | Formula: C28H21N5O3S
  • H donors: 2 H acceptors: 5 LogP: 4.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cc2ccccc2cc1n1nc(cc1C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)C
  • InChi: 1S/C28H21N5O3S/c1-18-14-26(33(32-18)25-16-21-7-3-2-6-20(21)15-22(25)17-29)28(34)31-23-12-10-19(11-13-23)24-8-4-5-9-27(24)37(30,35)36/h2-16H,1H3,(H,31,34)(H2,30,35,36)
  • InChiKey: QNHKZDQLUUKJBH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-cyano-2-naphthyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
  • 2-(3-cyano-2-naphthyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-3-pyrazolecarboxamide

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus granulosus 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
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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
Onchocerca volvulus 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
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_136757 All targets in OG5_136757
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Onchocerca volvulus 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
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
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 kallikrein 1 262 aa 247 aa 22.7 %
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
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0175 1 1
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0175 1 1
Schistosoma mansoni CREB-binding protein 2 0.0102 0.4853 0.4853
Brugia malayi Protein kinase domain containing protein 0.0048 0.1093 0.1093
Echinococcus granulosus Mastin 0.0073 0.2877 0.2877
Onchocerca volvulus 0.0134 0.7111 1
Trypanosoma brucei N-myristoyltransferase 0.0175 1 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0175 1 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0073 0.2877 0.2877
Schistosoma mansoni hypothetical protein 0.0048 0.1093 0.1093
Leishmania major N-myristoyl transferase, putative 0.0175 1 1
Echinococcus multilocularis Mastin 0.0073 0.2877 0.2877
Echinococcus granulosus tissue type plasminogen activator 0.0048 0.1093 0.1093
Echinococcus granulosus enteropeptidase 0.0073 0.2877 0.2877
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.108 0.108
Echinococcus multilocularis CREB binding protein 0.007 0.2619 0.2619
Loa Loa (eye worm) N-myristoyltransferase 2 0.0175 1 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0175 1 1
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.7111 0.7111
Echinococcus granulosus glycoprotein Antigen 5 0.0073 0.2877 0.2877
Echinococcus granulosus CREB binding protein 0.0102 0.4853 0.4853
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0102 0.4853 0.4853
Trypanosoma brucei N-myristoyl transferase, putative 0.0175 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0073 0.2877 0.2877
Brugia malayi Kringle domain containing protein 0.0048 0.1093 0.1093
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0175 1 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0048 0.1093 0.1093
Schistosoma mansoni N-myristoyltransferase 0.0175 1 1
Brugia malayi Trypsin family protein 0.0134 0.7111 0.7111
Echinococcus granulosus CREB binding protein 0.0063 0.2128 0.2128
Loa Loa (eye worm) TK/ROR protein kinase 0.0048 0.1093 0.1093
Loa Loa (eye worm) hypothetical protein 0.0134 0.7111 0.7111
Brugia malayi TAZ zinc finger family protein 0.0102 0.4853 0.4853
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.7111 0.7111
Loa Loa (eye worm) hypothetical protein 0.0048 0.1093 0.1093
Loa Loa (eye worm) CBP-B 0.0071 0.268 0.268
Onchocerca volvulus 0.0106 0.5189 0.7298
Toxoplasma gondii kringle domain-containing protein 0.0048 0.1093 1
Echinococcus multilocularis enteropeptidase 0.0073 0.2877 0.2877
Trichomonas vaginalis N-myristoyl transferase, putative 0.0175 1 1
Onchocerca volvulus 0.0048 0.1093 0.1537
Giardia lamblia CDC72 0.0175 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0134 0.7111 0.7111

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Inhibitory activity against coagulation factor Xa ChEMBL. 12039583
IC50 (binding) = 6 nM Inhibitory activity against coagulation factor Xa ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against thrombin ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against trypsin ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against tissue plasminogen activator ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against activated protein C ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against plasmin ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against kallikrein ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against thrombin ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against trypsin ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against tissue plasminogen activator ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against activated protein C ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against plasmin ChEMBL. 12039583
IC50 (binding) > 11 uM Inhibitory activity against kallikrein ChEMBL. 12039583

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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