Detailed information for compound 512036

Basic information

Technical information
  • TDR Targets ID: 512036
  • Name: 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2 ,1-e]pyrazol-3-yl)quinolin-7-yl]oxybenzonitri le
  • MW: 429.473 | Formula: C27H19N5O
  • H donors: 0 H acceptors: 4 LogP: 4.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Oc1ccc2c(c1)nccc2c1c2CCCn2nc1c1ccccn1
  • InChi: 1S/C27H19N5O/c28-17-18-6-8-19(9-7-18)33-20-10-11-21-22(12-14-30-24(21)16-20)26-25-5-3-15-32(25)31-27(26)23-4-1-2-13-29-23/h1-2,4,6-14,16H,3,5,15H2
  • InChiKey: PPXCEILRLLPYFZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]-7-quinolyl]oxy]benzonitrile
  • 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens activin A receptor, type IB Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus TGF-beta receptor type-1 Get druggable targets OG5_129709 All targets in OG5_129709
Brugia malayi bone morphogenetic protein type 1 receptor Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma mansoni protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma japonicum ko:K04674 transforming growth factor, beta receptor I, putative Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus multilocularis TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
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
Entamoeba histolytica protein kinase, putative 0.0211 1 0.5
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0211 1 1
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0108 0 0.5
Loa Loa (eye worm) IRE protein kinase 0.0211 1 1
Schistosoma mansoni protein kinase 0.0192 0.8148 1
Trichomonas vaginalis conserved hypothetical protein 0.0108 0 0.5
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0211 1 1
Entamoeba histolytica protein kinase, putative 0.0211 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 Antiproliferative activity against mink Mv1Lu-p3TP-Lux cells by luciferase reporter assay ChEMBL. 18314943
IC50 (functional) 0 Antiproliferative activity against mouse NIH3T3 cells by [3H]thymidine assay ChEMBL. 18314943
IC50 (binding) = 1.2 uM Inhibition of TGFbeta type receptor 1 ALK5 (T204D) (unknown origin) expressed in Sf9 cells ChEMBL. 18314943
IC50 (binding) = 1.2 uM Inhibition of TGFbeta type receptor 1 ALK5 (T204D) (unknown origin) expressed in Sf9 cells ChEMBL. 18314943

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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