Detailed information for compound 1820166

Basic information

Technical information
  • TDR Targets ID: 1820166
  • Name: 1-[2-(1'-methylspiro[2H-indole-3,4'-piperidin e]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl ]urea
  • MW: 496.524 | Formula: C27H27F3N4O2
  • H donors: 2 H acceptors: 1 LogP: 5.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC2(CC1)CN(c1c2cccc1)c1ccccc1NC(=O)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C27H27F3N4O2/c1-33-16-14-26(15-17-33)18-34(23-8-4-2-6-21(23)26)24-9-5-3-7-22(24)32-25(35)31-19-10-12-20(13-11-19)36-27(28,29)30/h2-13H,14-18H2,1H3,(H2,31,32,35)
  • InChiKey: DYZFBGGEUZZMBC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(1'-methylspiro[indoline-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
  • 1-[2-(1'-methyl-1-spiro[indoline-3,4'-piperidine]yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 1 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor purinergic receptor P2Y, G-protein coupled, 1 373 aa 393 aa 17.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0449 0.0617 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0449 0.0617 0.0617
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2791 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0449 0.0617 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.2791 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0449 0.0617 0.5
Giardia lamblia Kinase, CMGC MAPK 0.2791 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2791 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.118 0.3544 0.312
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.118 0.3544 0.312
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0854 0.2238 0.5
Chlamydia trachomatis biotin carboxylase 0.0408 0.0451 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0449 0.0617 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.118 0.3544 0.312
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0449 0.0617 0.5
Trypanosoma brucei protein kinase, putative 0.2791 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.2791 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.2791 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0449 0.0617 0.0617
Echinococcus granulosus mitogen activated protein kinase 0.2791 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.2791 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0449 0.0617 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.2791 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.118 0.3544 0.312
Schistosoma mansoni acetyl-CoA carboxylase 0.118 0.3544 0.312
Trypanosoma brucei acetyl-CoA carboxylase 0.118 0.3544 0.3544
Trichomonas vaginalis CMGC family protein kinase 0.2791 1 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0854 0.2238 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.2791 1 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.118 0.3544 0.312
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2791 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.2791 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0449 0.0617 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2791 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2791 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2791 1 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.073 0.1743 0.12
Echinococcus granulosus mitogen activated protein kinase 3 0.2791 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.2791 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.2791 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0449 0.0617 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis ChEMBL. 24164581
IC50 (binding) Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis ChEMBL. 24164581
Ki (binding) = 690 nM Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis ChEMBL. 24164581

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.