Detailed information for compound 330371

Basic information

Technical information
  • TDR Targets ID: 330371
  • Name: 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2- ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]py razin-2-one; 2,2,2-trifluoroacetic acid
  • MW: 528.995 | Formula: C25H32ClF3N4O3
  • H donors: 2 H acceptors: 4 LogP: 6.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.CCCCN(c1cc(C)nc2c1NC(=O)CN2c1ccc(cc1Cl)C(C)C)CC
  • InChi: 1S/C23H31ClN4O.C2HF3O2/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24;3-2(4,5)1(6)7/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29);(H,6,7)
  • InChiKey: HDRUIZCLTMSFAW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-[butyl(ethyl)amino]-4-(2-chloro-4-isopropyl-phenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one; 2,2,2-trifluoroacetic acid
  • 8-[butyl(ethyl)amino]-4-(2-chloro-4-isopropylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one; 2,2,2-trifluoroacetic acid
  • 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-yl-phenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one; 2,2,2-trifluoroethanoic acid
  • 8-(butyl-ethylamino)-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-e]pyrazin-2-one; 2,2,2-trifluoroacetic acid
  • 8-(butyl-ethyl-amino)-4-(2-chloro-4-isopropyl-phenyl)-6-methyl-1,3-dihydropyrido[2,3-e]pyrazin-2-one; 2,2,2-trifluoroacetic acid
  • 8-(butyl-ethylamino)-4-(2-chloro-4-isopropylphenyl)-6-methyl-1,3-dihydropyrido[2,3-e]pyrazin-2-one; 2,2,2-trifluoroacetic acid
  • 8-(butyl-ethyl-amino)-4-(2-chloro-4-propan-2-yl-phenyl)-6-methyl-1,3-dihydropyrido[2,3-e]pyrazin-2-one; 2,2,2-trifluoroethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Corticotropin releasing factor receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing 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
Echinococcus multilocularis 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 factor receptor 1   415 aa 394 aa 27.7 %
Onchocerca volvulus Corticotropin releasing factor receptor 1   415 aa 401 aa 30.2 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Corticotropin releasing factor receptor 1   415 aa 401 aa 27.2 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor 1   415 aa 359 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.02 0.757 0.757
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.7778 1
Loa Loa (eye worm) carboxylesterase 0.02 0.757 0.757
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.7778 1
Loa Loa (eye worm) acetylcholinesterase 1 0.02 0.757 0.757
Loa Loa (eye worm) hypothetical protein 0.02 0.757 0.757
Brugia malayi Carboxylesterase family protein 0.02 0.757 0.757
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.02 0.757 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.757 0.757

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.91 nM Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1 ChEMBL. 15509177
IC50 (binding) = 0.91 nM Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1 ChEMBL. 15509177

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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