Detailed information for compound 289615

Basic information

Technical information
  • TDR Targets ID: 289615
  • Name: N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl- 4-propan-2-ylphenyl)triazolo[4,5-b]pyridin-7- amine
  • MW: 397.58 | Formula: C22H31N5S
  • H donors: 0 H acceptors: 3 LogP: 5.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(c1cc(C)nc2c1nnn2c1ccc(cc1SC)C(C)C)CC
  • InChi: 1S/C22H31N5S/c1-7-9-12-26(8-2)19-13-16(5)23-22-21(19)24-25-27(22)18-11-10-17(15(3)4)14-20(18)28-6/h10-11,13-15H,7-9,12H2,1-6H3
  • InChiKey: BXVXOISBDGMRJO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-butyl-N-ethyl-3-(4-isopropyl-2-methylsulfanyl-phenyl)-5-methyl-triazolo[4,5-b]pyridin-7-amine
  • N-butyl-N-ethyl-3-[4-isopropyl-2-(methylthio)phenyl]-5-methyl-7-triazolo[4,5-b]pyridinamine
  • N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-yl-phenyl)-[1,2,3]triazolo[4,5-b]pyridin-7-amine
  • butyl-ethyl-[3-[4-isopropyl-2-(methylthio)phenyl]-5-methyl-triazolo[4,5-b]pyridin-7-yl]amine
  • N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-ylphenyl)triazolo[5,4-b]pyridin-7-amine
  • N-butyl-N-ethyl-3-(4-isopropyl-2-methylsulfanyl-phenyl)-5-methyl-triazolo[5,4-b]pyridin-7-amine
  • N-butyl-N-ethyl-3-[4-isopropyl-2-(methylthio)phenyl]-5-methyl-7-triazolo[5,4-b]pyridinamine
  • butyl-ethyl-[3-[4-isopropyl-2-(methylthio)phenyl]-5-methyl-triazolo[5,4-b]pyridin-7-yl]amine
  • N-butyl-N-ethyl-5-methyl-3-(2-methylsulfanyl-4-propan-2-yl-phenyl)-[1,2,3]triazolo[5,4-b]pyridin-7-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0152 0.5422 0.5422
Echinococcus multilocularis proteasome (prosome, macropain) 0.0152 0.5422 0.6169
Plasmodium vivax proteasome subunit beta type-5, putative 0.0152 0.5422 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0933 0.0933
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0152 0.5422 1
Brugia malayi proteasome subunit beta type 2 0.0068 0.1295 0.1295
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.7985 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0152 0.5422 0.5
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0068 0.1295 0.2388
Loa Loa (eye worm) proteasome subunit beta type 2 0.0068 0.1295 0.1295
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0152 0.5422 1
Mycobacterium ulcerans proteasome PrcB 0.0152 0.5422 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0152 0.5422 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0152 0.5422 1
Leishmania major proteasome beta 5 subunit, putative 0.0152 0.5422 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0152 0.5422 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0933 0.0933
Plasmodium falciparum proteasome subunit beta type-5 0.0152 0.5422 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0152 0.5422 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0068 0.1295 0.2388
Brugia malayi Proteasome A-type and B-type family protein 0.0152 0.5422 0.5422
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.7985 1
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0152 0.5422 1
Echinococcus granulosus proteasome prosome macropain 0.0152 0.5422 0.6169
Toxoplasma gondii proteasome subunit beta type, putative 0.0152 0.5422 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0152 0.5422 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.2 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681
Ki (binding) = 2.2 nM Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells ChEMBL. 10072681

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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