Detailed information for compound 1658639

Basic information

Technical information
  • TDR Targets ID: 1658639
  • Name: 5-(4-fluorophenyl)-N-[8-methyl-3-(pyrrolidin- 1-ylmethyl)quinolin-7-yl]pentanamide
  • MW: 419.534 | Formula: C26H30FN3O
  • H donors: 1 H acceptors: 2 LogP: 4.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1C)ncc(c2)CN1CCCC1)CCCCc1ccc(cc1)F
  • InChi: 1S/C26H30FN3O/c1-19-24(29-25(31)7-3-2-6-20-8-11-23(27)12-9-20)13-10-22-16-21(17-28-26(19)22)18-30-14-4-5-15-30/h8-13,16-17H,2-7,14-15,18H2,1H3,(H,29,31)
  • InChiKey: USBRYOLVHLYFPX-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-(4-fluorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)-7-quinolyl]pentanamide
  • 5-(4-fluorophenyl)-N-[8-methyl-3-(1-pyrrolidinylmethyl)-7-quinolyl]pentanamide
  • 5-(4-fluorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)-7-quinolyl]valeramide

Targets

Known targets for this compound

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.005 0.119 0.119
Echinococcus multilocularis geminin 0.0169 0.5365 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0001 0.0001
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0329 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0329 1
Entamoeba histolytica hypothetical protein 0.0036 0.0705 0.5
Echinococcus granulosus geminin 0.0169 0.5365 1
Entamoeba histolytica hypothetical protein 0.0036 0.0705 0.5
Brugia malayi MH2 domain containing protein 0.0119 0.3617 0.3617
Schistosoma mansoni hypothetical protein 0.0034 0.0639 0.1191
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0329 0.0329
Entamoeba histolytica hypothetical protein 0.0036 0.0705 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0639 0.0639
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0001 0.0002
Brugia malayi hypothetical protein 0.0016 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0246 0.8043 0.8043
Schistosoma mansoni hypothetical protein 0.0169 0.5365 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.3617 0.3617
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0329 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.119 0.119
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.119 0.119
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0705 0.1315
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0329 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0001 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0002
Entamoeba histolytica hypothetical protein 0.0036 0.0705 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0002
Brugia malayi hypothetical protein 0.0036 0.0705 0.0705
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.3617 0.3617
Brugia malayi photoreceptor-specific nuclear receptor 0.0246 0.8043 0.8043
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0329 1
Onchocerca volvulus 0.0302 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0001 0.0002
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0639 0.0639
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0705 0.1315
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0705 0.1315
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.119 0.119
Brugia malayi hypothetical protein 0.0025 0.0329 0.0329
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0002
Schistosoma mansoni hypothetical protein 0.0036 0.0705 0.1315
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0329 1
Schistosoma mansoni hypothetical protein 0.0169 0.5365 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0001 0.0002
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0329 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0001 0.0001
Leishmania major hypothetical protein, conserved 0.0025 0.0329 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.2 nM Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 22490048
IC50 (functional) = 3.9 nM Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release after 45 mins by liquid scintillation counting ChEMBL. 22490048
IC50 (binding) = 12 nM Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 22490048

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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