Detailed information for compound 267800

Basic information

Technical information
  • TDR Targets ID: 267800
  • Name: 3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine
  • MW: 265.353 | Formula: C17H19N3
  • H donors: 0 H acceptors: 1 LogP: 4.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(n1cc(c2c1cccc2)C)c1ccncc1
  • InChi: 1S/C17H19N3/c1-3-12-19(15-8-10-18-11-9-15)20-13-14(2)16-6-4-5-7-17(16)20/h4-11,13H,3,12H2,1-2H3
  • InChiKey: JFXXREWKFGYUCE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-methyl-N-propyl-N-(4-pyridyl)indol-1-amine
  • 3-methyl-N-propyl-N-(4-pyridyl)-1-indolamine
  • 3-methyl-N-propyl-N-pyridin-4-yl-indol-1-amine
  • (3-methylindol-1-yl)-propyl-(4-pyridyl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor   466 aa 461 aa 26.0 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.014 0.0287 0.0621
Trypanosoma cruzi Peptide deformylase 2, putative 0.0451 0.3184 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0226 0.1085 0.0406
Mycobacterium ulcerans hydrolase 0.0226 0.1085 0.0406
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1181 1 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0451 0.3184 0.5
Loa Loa (eye worm) hypothetical protein 0.0185 0.0708 0.1533
Onchocerca volvulus 0.0182 0.0677 0.2403
Loa Loa (eye worm) hypothetical protein 0.014 0.0287 0.0621
Brugia malayi Matrixin family protein 0.0185 0.0708 0.1533
Loa Loa (eye worm) hypothetical protein 0.0137 0.0257 0.0556
Loa Loa (eye worm) hypothetical protein 0.0185 0.0708 0.1533
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0593 0.4514 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0708 0.1533
Brugia malayi Hemopexin family protein 0.0182 0.0677 0.1464
Loa Loa (eye worm) hypothetical protein 0.0185 0.0708 0.1533
Brugia malayi Matrixin family protein 0.0185 0.0708 0.1533
Onchocerca volvulus Matrilysin homolog 0.0411 0.2815 1
Loa Loa (eye worm) hypothetical protein 0.014 0.0287 0.0621
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0451 0.3184 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0605 0.462 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0226 0.1085 0.2349
Echinococcus granulosus endothelin converting enzyme 1 0.0185 0.0708 0.1569
Brugia malayi Peptidase family M13 containing protein 0.0185 0.0708 0.1533
Loa Loa (eye worm) peptidase family M13 containing protein 0.0137 0.0257 0.0556
Echinococcus multilocularis endothelin converting enzyme 1 0.0185 0.0708 0.1569
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0451 0.3184 0.5
Brugia malayi Matrixin family protein 0.0367 0.2406 0.5208
Brugia malayi Matrixin family protein 0.0185 0.0708 0.1533
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0593 0.4514 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0708 0.1533
Loa Loa (eye worm) hypothetical protein 0.0185 0.0708 0.1533
Treponema pallidum polypeptide deformylase (def) 0.1181 1 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0226 0.1085 0.0406
Onchocerca volvulus Matrilysin homolog 0.0185 0.0708 0.2516
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0185 0.0708 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0411 0.2815 1
Loa Loa (eye worm) matrixin family protein 0.0411 0.2815 0.6093
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0185 0.0708 0.1533
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1181 1 1
Loa Loa (eye worm) hypothetical protein 0.014 0.0287 0.0621
Loa Loa (eye worm) matrixin family protein 0.0367 0.2406 0.5208
Loa Loa (eye worm) matrix metalloproteinase 0.0185 0.0708 0.1533
Onchocerca volvulus 0.0185 0.0708 0.2516
Brugia malayi Matrixin family protein 0.0185 0.0708 0.1533
Plasmodium falciparum peptide deformylase 0.1181 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.0257 0.0556
Loa Loa (eye worm) hypothetical protein 0.0137 0.0257 0.0556
Mycobacterium ulcerans peptide deformylase 0.1181 1 1
Plasmodium vivax peptide deformylase, putative 0.1181 1 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0137 0.0257 0.0556
Loa Loa (eye worm) hypothetical protein 0.014 0.0287 0.0621
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1181 1 1
Toxoplasma gondii hypothetical protein 0.1181 1 1
Loa Loa (eye worm) hypothetical protein 0.014 0.0287 0.0621
Loa Loa (eye worm) hypothetical protein 0.0226 0.1085 0.2349
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0185 0.0708 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0257 0.0556
Trypanosoma brucei Peptide deformylase 2 0.0451 0.3184 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0451 0.3184 0.5
Schistosoma mansoni hypothetical protein 0.0182 0.0677 0.9551
Trypanosoma cruzi Peptide deformylase 2, putative 0.0451 0.3184 0.5
Brugia malayi Angiotensin-converting enzyme family protein 0.0605 0.462 1

Activities

Activity type Activity value Assay description Source Reference
Antagonism (functional) = 2 Antagonistic activity of the compound against scopolamine induced behavioral deficits in mice; 2/10 ChEMBL. 8558529
ED50 (functional) = 1.8 mg kg-1 Effective dose against administration in mice ChEMBL. 8558529
ED50 (functional) = 1.8 mg kg-1 Effective dose against administration in mice ChEMBL. 8558529
IC50 (binding) uM Inhibitory activity of the compound against [3H]-WB-4101 binding to Alpha-1 adrenergic receptor in rat whole brain membrane; Not tested ChEMBL. 8558529
IC50 (binding) 0 uM Inhibitory activity of the compound against [3H]-WB-4101 binding to Alpha-1 adrenergic receptor in rat whole brain membrane; Not tested ChEMBL. 8558529
IC50 (functional) = 1.3 uM Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation ChEMBL. 8558529
IC50 (functional) = 1.3 uM Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation ChEMBL. 8558529
IC50 (binding) = 2.5 uM Inhibitory activity against [3H]-clonidine binding to Alpha-2 adrenergic receptor in rat cortex ChEMBL. 8558529
IC50 (binding) = 2.5 uM Inhibitory activity against [3H]-clonidine binding to Alpha-2 adrenergic receptor in rat cortex ChEMBL. 8558529
IC50 (binding) = 4.5 uM Inhibition of [3H]-quinuclidinyl benzilate (QNB) binding from rat forebrain membranes in the presence of Zn ChEMBL. 8558529
IC50 (binding) = 4.5 uM Inhibition of [3H]-quinuclidinyl benzilate (QNB) binding from rat forebrain membranes in the presence of Zn ChEMBL. 8558529
IC50 (binding) = 19 uM Inhibition of [3H]-quinuclidinyl benzilate (QNB) binding from rat forebrain membranes in the absence of Zn ChEMBL. 8558529
IC50 (binding) = 19 uM Inhibition of [3H]-quinuclidinyl benzilate (QNB) binding from rat forebrain membranes in the absence of Zn ChEMBL. 8558529
IC50 (binding) = 29 uM Inhibitory activity against acetylcholinesterase in rat striatal preparation ChEMBL. 8558529
IC50 (binding) = 29 uM Inhibitory activity against acetylcholinesterase in rat striatal preparation ChEMBL. 8558529
Ratio (binding) = 4.2 Ratio of inhibitory activity against [3H]-quinuclidinyl benzilate (QNB) binding in the abesence of Zn to in the presence of Zn ChEMBL. 8558529
Ratio (binding) = 4.2 Ratio of inhibitory activity against [3H]-quinuclidinyl benzilate (QNB) binding in the abesence of Zn to in the presence of Zn ChEMBL. 8558529
Response (functional) = 20 % Antagonistic activity of the compound against scopolamine induced behavioral deficits in mice at dose 0.31 mg/kg sc ChEMBL. 8558529
Response (functional) = 20 % Antagonistic activity of the compound against scopolamine induced behavioral deficits in mice at dose 0.31 mg/kg sc ChEMBL. 8558529
Response (functional) = 22 % Antagonistic activity of the compound against scopolamine induced behavioral deficits in mice at dose 0.04 mg/kg sc ChEMBL. 8558529
Response (functional) = 22 % Antagonistic activity of the compound against scopolamine induced behavioral deficits in mice at dose 0.04 mg/kg sc ChEMBL. 8558529

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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