Detailed information for compound 150778

Basic information

Technical information
  • TDR Targets ID: 150778
  • Name: N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl] phenyl]methyl]amino]pyridin-3-yl]methyl]-1,1, 1-trifluoromethanesulfonamide
  • MW: 545.58 | Formula: C25H26F3N7O2S
  • H donors: 2 H acceptors: 6 LogP: 5 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN(c1ncccc1CNS(=O)(=O)C(F)(F)F)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
  • InChi: 1S/C25H26F3N7O2S/c1-2-3-15-35(24-20(7-6-14-29-24)16-30-38(36,37)25(26,27)28)17-18-10-12-19(13-11-18)21-8-4-5-9-22(21)23-31-33-34-32-23/h4-14,30H,2-3,15-17H2,1H3,(H,31,32,33,34)
  • InChiKey: PDKSOFCDQXAQSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridyl]methyl]-1,1,1-trifluoro-methanesulfonamide
  • N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridyl]methyl]-1,1,1-trifluoromethanesulfonamide
  • N-[[2-[butyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridin-3-yl]methyl]-1,1,1-trifluoro-methanesulfonamide
  • N-[[2-[butyl-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino]-3-pyridyl]methyl]-1,1,1-trifluoro-methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin II receptor, type 2 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 angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor-like protein 0.0005 0 0.5
Plasmodium falciparum enoyl-CoA hydratase, putative 0.0005 0 0.5
Leishmania major peroxisomal enoyl-coa hydratase, putative 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0 0.5
Trypanosoma cruzi peroxisomal enoyl-coa hydratase, putative 0.0005 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase, mitochondrial precursor, putative 0.0005 0 0.5
Schistosoma mansoni hypothetical protein 0.0005 0 0.5
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/isomerase family protein, putative 0.0005 0 0.5
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Trypanosoma cruzi trifunctional enzyme alpha subunit, mitochondrial precursor-like protein 0.0005 0 0.5
Brugia malayi Probable enoyl-CoA hydratase, mitochondrial 0.0005 0 0.5
Trypanosoma brucei enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0005 0 0.5
Echinococcus multilocularis enoyl coenzyme A hydratase 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0 0.5
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0005 0 0.5
Toxoplasma gondii enoyl-coa hydratase/isomerase family protein 0.0005 0 0.5
Echinococcus multilocularis enoyl coenzyme A hydratase 0.0005 0 0.5
Schistosoma mansoni enoyl-CoA hydratase-related 0.0005 0 0.5
Leishmania major enoyl-CoA hydratase/Enoyl-CoA isomerase/3- hydroxyacyl-CoA dehydrogenase, putative 0.0005 0 0.5
Onchocerca volvulus Trifunctional enzyme subunit alpha, mitochondrial homolog 0.0005 0 0.5
Trypanosoma cruzi trifunctional enzyme alpha subunit, mitochondrial precursor-like protein, putative 0.0005 0 0.5
Leishmania major trifunctional enzyme alpha subunit, mitochondrial precursor-like protein 0.0005 0 0.5
Loa Loa (eye worm) hadha protein 0.0005 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/isomerase family protein, putative 0.0005 0 0.5
Leishmania major enoyl-CoA hydratase/isomerase family protein, conserved 0.0005 0 0.5
Trypanosoma brucei methylglutaconyl-CoA hydratase, mitochondrial precursor, putative 0.0005 0 0.5
Brugia malayi enoyl-CoA hydratase/isomerase family protein 0.0005 0 0.5
Trypanosoma brucei enoyl-CoA hydratase, mitochondrial precursor, putative 0.0005 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Brugia malayi hydroxyacyl-Coenzyme A dehydrogenase/3-ketoacyl-Coenzyme A thiolase/enoyl-Coenzyme A hydratase, putative 0.0005 0 0.5
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0005 0 0.5
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0612 1 1
Trypanosoma cruzi enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0005 0 0.5
Echinococcus granulosus enoyl coenzyme A hydratase 0.0005 0 0.5
Loa Loa (eye worm) enoyl-CoA hydratase/isomerase 0.0005 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Echinococcus granulosus enoyl coenzyme A hydratase 0.0005 0 0.5
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Brugia malayi enoyl-CoA hydratase/isomerase family protein 0.0005 0 0.5
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0005 0 0.5
Leishmania major enoyl-CoA hydratase/isomerase-like protein 0.0005 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase, mitochondrial precursor, putative 0.0005 0 0.5
Mycobacterium ulcerans naphthoate synthase 0.0612 1 1
Plasmodium vivax enoyl-CoA hydratase, putative 0.0005 0 0.5
Schistosoma mansoni enoyl hydratase 0.0005 0 0.5
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7.86 Potency of the compound to antagonize the ability of angiotensin II to contract rabbit aorta ChEMBL. 8410980
pA2 (binding) = 7.86 Potency of the compound to antagonize the ability of angiotensin II to contract rabbit aorta ChEMBL. 8410980

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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