Detailed information for compound 372673

Basic information

Technical information
  • TDR Targets ID: 372673
  • Name: N-[2-[methyl(propan-2-yl)amino]quinolin-6-yl] -3-[4-(trifluoromethyl)phenyl]propanamide
  • MW: 415.451 | Formula: C23H24F3N3O
  • H donors: 1 H acceptors: 2 LogP: 5.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)ccc(n2)N(C(C)C)C)CCc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C23H24F3N3O/c1-15(2)29(3)21-12-7-17-14-19(10-11-20(17)28-21)27-22(30)13-6-16-4-8-18(9-5-16)23(24,25)26/h4-5,7-12,14-15H,6,13H2,1-3H3,(H,27,30)
  • InChiKey: MPLZJJHETRKHRI-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-[isopropyl(methyl)amino]-6-quinolyl]-3-[4-(trifluoromethyl)phenyl]propanamide
  • N-[2-[isopropyl(methyl)amino]-6-quinolyl]-3-[4-(trifluoromethyl)phenyl]propionamide
  • N-[2-(methyl-propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
  • N-[2-(isopropyl-methyl-amino)-6-quinolyl]-3-[4-(trifluoromethyl)phenyl]propanamide
  • N-[2-(isopropyl-methylamino)-6-quinolyl]-3-[4-(trifluoromethyl)phenyl]propanamide
  • N-[2-(isopropyl-methyl-amino)-6-quinolyl]-3-[4-(trifluoromethyl)phenyl]propionamide
  • N-[2-(methyl-propan-2-yl-amino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Melanin-concentrating hormone receptor 1 Starlite/ChEMBL References
Homo sapiens melanin-concentrating hormone receptor 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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melanin-concentrating hormone receptor 1   360 aa 351 aa 21.1 %
Echinococcus granulosus G protein coupled receptor 139 Melanin-concentrating hormone receptor 1   360 aa 335 aa 23.0 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 340 aa 22.9 %
Echinococcus granulosus neuropeptides capa receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 21.0 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 323 aa 26.3 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 290 aa 25.5 %
Brugia malayi GnHR receptor homolog Melanin-concentrating hormone receptor 1   360 aa 347 aa 20.5 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 374 aa 25.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 26.6 %
Loa Loa (eye worm) neuropeptide F receptor Melanin-concentrating hormone receptor 1   360 aa 315 aa 23.5 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Melanin-concentrating hormone receptor 1   360 aa 355 aa 21.7 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 18.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melanin-concentrating hormone receptor 1   360 aa 352 aa 23.9 %
Echinococcus multilocularis neuropeptide receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 27.9 %
Echinococcus multilocularis G protein coupled receptor 139 Melanin-concentrating hormone receptor 1   360 aa 330 aa 23.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melanin-concentrating hormone receptor 1   360 aa 351 aa 19.9 %
Brugia malayi ORL1-like opioid receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 24.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melanin-concentrating hormone receptor 1   360 aa 315 aa 26.3 %
Schistosoma mansoni adenoreceptor Melanin-concentrating hormone receptor 1   360 aa 355 aa 25.4 %
Echinococcus granulosus neuropeptide receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 27.1 %
Echinococcus multilocularis neuropeptides capa receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 21.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melanin-concentrating hormone receptor 1   360 aa 358 aa 25.4 %
Echinococcus granulosus allatostatin A receptor Melanin-concentrating hormone receptor 1   360 aa 368 aa 23.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melanin-concentrating hormone receptor 1   360 aa 331 aa 23.6 %
Echinococcus multilocularis allatostatin A receptor Melanin-concentrating hormone receptor 1   360 aa 336 aa 23.2 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 332 aa 22.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melanin-concentrating hormone receptor 1   360 aa 322 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0617 0.5 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0617 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0617 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0617 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0617 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0617 0.5 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0617 0.5 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0617 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0617 0.5 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0617 0.5 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0617 0.5 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0617 0.5 0.5
Giardia lamblia Rrm3p helicase 0.0617 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 140 nM Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1 ChEMBL. 16919456
EC50 (functional) = 140 nM Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1 ChEMBL. 16919456
IC50 (binding) = 2 nM Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1 ChEMBL. 16919456
IC50 (binding) = 2 nM Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1 ChEMBL. 16919456
Inhibition (binding) < 50 % Inhibition of 125I-[Phe13,Tyr19]-MCHbinding to human MCH-R2 ChEMBL. 16919456
Inhibition (binding) < 50 % Inhibition of 125I-[Phe13,Tyr19]-MCHbinding to human MCH-R2 ChEMBL. 16919456

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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