Detailed information for compound 147618

Basic information

Technical information
  • TDR Targets ID: 147618
  • Name: 2-[3-[4-(4-hydroxy-2-methoxyphenyl)piperazin- 1-yl]propylamino]-N,N-dimethylpyridine-3-carb oxamide
  • MW: 413.513 | Formula: C22H31N5O3
  • H donors: 2 H acceptors: 3 LogP: 2.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(O)ccc1N1CCN(CC1)CCCNc1ncccc1C(=O)N(C)C
  • InChi: 1S/C22H31N5O3/c1-25(2)22(29)18-6-4-9-23-21(18)24-10-5-11-26-12-14-27(15-13-26)19-8-7-17(28)16-20(19)30-3/h4,6-9,16,28H,5,10-15H2,1-3H3,(H,23,24)
  • InChiKey: CYLRLGCCLYSRGB-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3-[4-(4-hydroxy-2-methoxy-phenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-pyridine-3-carboxamide
  • 2-[3-[4-(4-hydroxy-2-methoxyphenyl)-1-piperazinyl]propylamino]-N,N-dimethyl-3-pyridinecarboxamide
  • 2-[3-[4-(4-hydroxy-2-methoxy-phenyl)piperazino]propylamino]-N,N-dimethyl-nicotinamide
  • 2-[3-[4-(4-hydroxy-2-methoxy-phenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-nicotinamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Alpha-1a adrenergic receptor Starlite/ChEMBL References
Rattus norvegicus Alpha-1d adrenergic receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 395 aa 31.1 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 416 aa 32.0 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 397 aa 20.9 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 446 aa 30.7 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 415 aa 21.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0036 0.0017
Brugia malayi RNA binding protein 0.0125 0.1427 0.1537
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0036 0.0018
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0036 0.0018
Schistosoma mansoni coup transcription factor 0.001 0.0036 0.002
Schistosoma mansoni thyroid hormone receptor 0.001 0.0036 0.002
Schistosoma mansoni hypothetical protein 0.0062 0.0664 0.0649
Schistosoma mansoni amine GPCR 0.0206 0.2413 0.2401
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0036 0.0017
Schistosoma mansoni hypothetical protein 0.0048 0.0491 0.0476
Schistosoma mansoni hypothetical protein 0.0676 0.8129 0.8126
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0036 0.0018
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.009 0.0071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0036 0.0017
Loa Loa (eye worm) latrophilin receptor protein 2 0.0062 0.0664 0.0704
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0062 0.0664 0.0646
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0036 0.0018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Schistosoma mansoni hypothetical protein 0.0062 0.0664 0.0649
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0036 0.002
Brugia malayi hypothetical protein 0.0466 0.5568 0.606
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0036 0.0018
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.009 0.0071
Brugia malayi ecdysteroid receptor 0.001 0.0036 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.1427 0.1537
Echinococcus multilocularis tar DNA binding protein 0.0125 0.1427 0.141
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0195 0.2283 0.2473
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Echinococcus granulosus geminin 0.0676 0.8129 0.8125
Brugia malayi CXXC zinc finger family protein 0.0058 0.0622 0.0659
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0036 0.0031
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0678 0.0664
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0036 0.0031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0195 0.2283 0.2473
Onchocerca volvulus 0.0466 0.5568 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0036 0.0031
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0036 0.0018
Echinococcus multilocularis geminin 0.0676 0.8129 0.8125
Loa Loa (eye worm) hypothetical protein 0.0129 0.1478 0.1593
Onchocerca volvulus Huntingtin homolog 0.0129 0.1478 0.2629
Schistosoma mansoni dishevelled 0.0009 0.0019 0.0003
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0062 0.0664 0.0646
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0133 0.0114
Loa Loa (eye worm) RNA binding protein 0.0125 0.1427 0.1537
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0678 0.5333
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0344 0.0326
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0036 0.0018
Loa Loa (eye worm) runx1 0.0058 0.0623 0.066
Echinococcus multilocularis Protein lozenge 0.0058 0.0623 0.0605
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0195 0.2283 0.2473
Schistosoma mansoni hypothetical protein 0.0133 0.1534 0.1521
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0678 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0036 0.002
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Brugia malayi hypothetical protein 0.0763 0.9177 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0036 0.0018
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0036 0.002
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0678 0.0661
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0036 0.0017
Entamoeba histolytica hypothetical protein 0.0035 0.0344 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0036 0.0018
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0763 0.9177 0.9175
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0763 0.9177 0.9175
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0036 0.0018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0036 0.0018
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0344 0.0326
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Schistosoma mansoni hypothetical protein 0.0676 0.8129 0.8126
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0678 0.5
Schistosoma mansoni nuclear hormone receptor 0.001 0.0036 0.002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0036 0.0017
Loa Loa (eye worm) TAR-binding protein 0.0125 0.1427 0.1537
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.2743 0.273
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.009 0.0074
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0062 0.0664 0.0704
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.009 0.0071
Echinococcus granulosus GPCR family 2 0.0062 0.0664 0.0646
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0036 0.002
Brugia malayi TAR-binding protein 0.0125 0.1427 0.1537
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0036 0.0017
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0036 0.0017
Echinococcus granulosus cpg binding protein 0.0062 0.0662 0.0645
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1427 0.1413
Schistosoma mansoni cpg binding protein 0.0062 0.0662 0.0648
Entamoeba histolytica hypothetical protein 0.0035 0.0344 0.5
Brugia malayi nuclear receptor NHR-88 0.001 0.0036 0.0018
Loa Loa (eye worm) hypothetical protein 0.015 0.1734 0.1873
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0133 0.0125
Echinococcus multilocularis cpg binding protein 0.0062 0.0662 0.0645
Schistosoma mansoni serine/threonine protein kinase 0.0763 0.9177 0.9176
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0019 0.0003
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0678 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0074 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0062 0.0664 0.0646
Brugia malayi N-terminal motif family protein 0.0176 0.2047 0.2215
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0019 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0036 0.0018
Brugia malayi hypothetical protein 0.015 0.1734 0.1873
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Schistosoma mansoni hypothetical protein 0.0062 0.0664 0.0649
Loa Loa (eye worm) hypothetical protein 0.0133 0.1534 0.1654
Schistosoma mansoni hypothetical protein 0.0035 0.0344 0.0329
Brugia malayi Latrophilin receptor protein 2 0.0062 0.0664 0.0704
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.1427 0.1537
Brugia malayi hypothetical protein 0.0035 0.0344 0.0355
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0344 0.0329
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0036 0.002
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Entamoeba histolytica hypothetical protein 0.0035 0.0344 0.5
Schistosoma mansoni hypothetical protein 0.0062 0.0664 0.0649
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0678 0.0664
Schistosoma mansoni dishevelled 0.0009 0.0019 0.0003
Onchocerca volvulus 0.0048 0.0491 0.0851
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0036 0.0018
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0124 0.1416 0.1403
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0036 0.0018
Brugia malayi hypothetical protein 0.0129 0.1478 0.1593
Echinococcus granulosus tar DNA binding protein 0.0125 0.1427 0.141
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1427 0.1413
Brugia malayi hypothetical protein 0.0233 0.2743 0.2975
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0036 0.0018
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0036 0.0017
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0036 0.002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0036 0.0018
Schistosoma mansoni survival motor neuron protein 0.0048 0.0491 0.0476
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0036 0.002
Loa Loa (eye worm) hypothetical protein 0.0062 0.0664 0.0704
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0062 0.0664 0.0646
Onchocerca volvulus 0.015 0.1734 0.309
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0133 0.0114
Brugia malayi latrophilin 2 splice variant baaae 0.0133 0.1534 0.1654
Loa Loa (eye worm) CXXC zinc finger family protein 0.0058 0.0622 0.0659
Loa Loa (eye worm) hypothetical protein 0.0466 0.5568 0.606
Toxoplasma gondii histone lysine methyltransferase SET1 0.011 0.1256 1
Trichomonas vaginalis helicase, putative 0.0013 0.0074 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0036 0.0017
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0678 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0074 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1427 0.1413
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0036 0.0017
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0036 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0036 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Loa Loa (eye worm) hypothetical protein 0.0466 0.5568 0.606
Schistosoma mansoni dep domain containing protein 0.0009 0.0019 0.0003
Echinococcus multilocularis dnaJ subfamily B 0.083 1 1
Loa Loa (eye worm) hypothetical protein 0.0195 0.2283 0.2473
Echinococcus multilocularis GPCR, family 2 0.0062 0.0664 0.0646
Schistosoma mansoni lozenge 0.0058 0.0623 0.0609
Schistosoma mansoni hypothetical protein 0.083 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0036 0.0018
Brugia malayi steroid hormone receptor 0.001 0.0036 0.0018
Brugia malayi Serine/threonine-protein kinase SULU 0.0763 0.9177 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0036 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0763 0.9177 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0036 0.0017
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0036 0.002
Loa Loa (eye worm) hypothetical protein 0.0233 0.2743 0.2975
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.013 0.0122
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0036 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1427 0.1413
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.2047 0.3654
Entamoeba histolytica hypothetical protein 0.0035 0.0344 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0036 0.002
Onchocerca volvulus Huntingtin homolog 0.0129 0.1478 0.2629
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Echinococcus granulosus FTZ F1 alpha 0.001 0.0036 0.0017
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0678 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0036 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1427 0.1413
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0491 0.0516
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.2743 0.273
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Brugia malayi nuclear hormone receptor 0.001 0.0036 0.0018
Onchocerca volvulus 0.001 0.0036 0.0031
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0036 0.0018
Onchocerca volvulus 0.0058 0.0622 0.1087
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0036 0.002
Schistosoma mansoni cpg binding protein 0.0058 0.0622 0.0608
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.009 0.0071
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0678 0.0661
Schistosoma mansoni cpg binding protein 0.0062 0.0662 0.0648
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0036 0.0018
Loa Loa (eye worm) hypothetical protein 0.0129 0.1478 0.1593
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0019 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0036 0.0018
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0036 0.0018
Loa Loa (eye worm) hypothetical protein 0.0176 0.2047 0.2215

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.1 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
Kd (functional) = 7.9 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay ChEMBL. 9276013
pA2 (functional) = 7.1 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
pA2 (functional) = 7.9 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay ChEMBL. 9276013

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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