Detailed information for compound 208764

Basic information

Technical information
  • TDR Targets ID: 208764
  • Name: 3-(4-methoxyphenyl)-2-(6-methylpyridin-2-yl)- 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
  • MW: 305.374 | Formula: C19H19N3O
  • H donors: 0 H acceptors: 2 LogP: 3.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C
  • InChi: 1S/C19H19N3O/c1-13-5-3-6-16(20-13)19-18(17-7-4-12-22(17)21-19)14-8-10-15(23-2)11-9-14/h3,5-6,8-11H,4,7,12H2,1-2H3
  • InChiKey: KDTGGLVKRRYDIW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(4-methoxyphenyl)-2-(6-methyl-2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.92 1
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.92 0.92
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9197 0.9197
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.92 0.92
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.92 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.92 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.9197 0.9197
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.92 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.92 0.92
Brugia malayi P38 map kinase family protein 2 0.0152 0.92 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9197 0.9997
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.92 0.92
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.92 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.92 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.92 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.121 uM Inhibitory activity against TGF-beta type I receptor ChEMBL. 15177480
IC50 (binding) = 0.121 uM Inhibitory activity against TGF-beta type I receptor ChEMBL. 15177480
IC50 (functional) = 0.304 uM Inhibitory activity against TGF-beta dependentluciferase production in mink lung cells p3TP Lux ChEMBL. 15177480
IC50 (functional) = 0.397 uM Inhibitory activity tested in NIH 3T3 cells ChEMBL. 15177480
IC50 (functional) = 0.397 uM Inhibitory activity tested in NIH 3T3 cells ChEMBL. 15177480
IC50 (binding) = 4.6 uM Inhibitory activity against Mitogen-activated protein kinase p38 ChEMBL. 15177480
IC50 (binding) = 4.6 uM Inhibitory activity against Mitogen-activated protein kinase p38 ChEMBL. 15177480

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 15177480

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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