Detailed information for compound 149362

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.352 | Formula: C17H19N3O
  • H donors: 2 H acceptors: 0 LogP: 2.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1cccc(c1C)NC1=NCCN1
  • InChi: 1S/C17H19N3O/c1-12-15(13-6-8-14(21-2)9-7-13)4-3-5-16(12)20-17-18-10-11-19-17/h3-9H,10-11H2,1-2H3,(H2,18,19,20)
  • InChiKey: LOCCDPNLLQYPPN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Serotonin 7 (5-HT7) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 420 aa 21.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 7 (5-HT7) receptor   448 aa 362 aa 32.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 396 aa 19.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 396 aa 19.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 422 aa 21.1 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 7 (5-HT7) receptor   448 aa 428 aa 19.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.5254
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0086 0.0086
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0053 0.0845 1
Entamoeba histolytica alpha-amylase family protein 0.0078 0.1395 1
Toxoplasma gondii thioredoxin reductase 0.0053 0.0845 1
Onchocerca volvulus 0.0014 0 0.5
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0035 0.0444 0.4712
Trichomonas vaginalis alpha-amylase, putative 0.0078 0.1395 1
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0845 1
Trypanosoma brucei trypanothione reductase 0.0053 0.0845 1
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0035 0.0444 0.0444
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium ulcerans glycogen branching protein 0.0035 0.0444 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0035 0.0444 0.5254
Plasmodium falciparum thioredoxin reductase 0.0053 0.0845 1
Treponema pallidum ATP-binding protein (ylxH-1) 0.0243 0.5028 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0086 0.0086
Trichomonas vaginalis amylase, putative 0.0078 0.1395 1
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0035 0.0444 0.4712
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0086 0.1023
Toxoplasma gondii glycosyltransferase 0.0035 0.0444 0.4712
Onchocerca volvulus 0.0014 0 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0078 0.1395 1
Plasmodium vivax glutathione reductase, putative 0.0053 0.0845 1
Onchocerca volvulus 0.0014 0 0.5
Plasmodium falciparum glutathione reductase 0.0053 0.0845 1
Trichomonas vaginalis starch branching enzyme II, putative 0.0035 0.0444 0.2732
Schistosoma mansoni biogenic amine (5HT) receptor 0.0469 1 1
Onchocerca volvulus 0.0014 0 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0078 0.1395 1
Onchocerca volvulus 0.0014 0 0.5
Trichomonas vaginalis amylase, putative 0.0078 0.1395 1
Trichomonas vaginalis alpha-amylase, putative 0.0069 0.1208 0.857
Trichomonas vaginalis amylase, putative 0.0035 0.0444 0.2732
Onchocerca volvulus 0.0014 0 0.5
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0035 0.0444 1
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0845 1
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0845 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0018 0.0086 0.5
Onchocerca volvulus 0.0014 0 0.5
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0035 0.0444 0.0444
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0014 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0469 1 1
Schistosoma mansoni starch branching enzyme II 0.0035 0.0444 0.0444
Onchocerca volvulus Neuropeptide F receptor homolog 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0035 0.0444 0.4712
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0845 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0086 0.5
Leishmania major trypanothione reductase 0.0053 0.0845 1
Brugia malayi glutathione reductase 0.0053 0.0845 1
Onchocerca volvulus 0.0014 0 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0018 0.0086 0.0086
Brugia malayi Thioredoxin reductase 0.0053 0.0845 1
Trichomonas vaginalis alpha-amylase, putative 0.0078 0.1395 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0845 0.0845
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0.0086 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0845 0.0845
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0035 0.0444 1
Onchocerca volvulus 0.0014 0 0.5
Entamoeba histolytica alpha-amylase family protein 0.0078 0.1395 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.59 Affinity for Alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 12482437
Ki (binding) = -7.56 Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes ChEMBL. 12482437
Ki (binding) = -6.58 Affinity for Alpha-1 adrenergic receptor of rat cortical membranes ChEMBL. 12482437
Log Ki (binding) = 6.58 Affinity for Alpha-1 adrenergic receptor of rat cortical membranes ChEMBL. 12482437
Log Ki (binding) = 7.56 Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes ChEMBL. 12482437
Log Ki (binding) = 7.59 Affinity for Alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 12482437

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.