Detailed information for compound 150673

Basic information

Technical information
  • TDR Targets ID: 150673
  • Name: N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazi n-1-yl]propylamino]pyridine-3-carboxamide
  • MW: 409.568 | Formula: C24H35N5O
  • H donors: 1 H acceptors: 2 LogP: 4.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1ccccc1N1CCN(CC1)CCCNc1ncccc1C(=O)N(C)C
  • InChi: 1S/C24H35N5O/c1-4-9-20-10-5-6-12-22(20)29-18-16-28(17-19-29)15-8-14-26-23-21(11-7-13-25-23)24(30)27(2)3/h5-7,10-13H,4,8-9,14-19H2,1-3H3,(H,25,26)
  • InChiKey: RVLXUVMFCDZMQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-dimethyl-2-[3-[4-(2-propylphenyl)-1-piperazinyl]propylamino]-3-pyridinecarboxamide
  • N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazino]propylamino]nicotinamide
  • N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazin-1-yl]propylamino]nicotinamide

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
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
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 multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 396 aa 21.7 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 397 aa 20.9 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 416 aa 32.0 %
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
Onchocerca volvulus 0.0142 0.0655 0.9555
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0106 0.0449 0.0679
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0104 0.0433 0.0433
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0321 0.1687 0.4325
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0321 0.1687 1
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.009 0.0356 0.0593
Echinococcus granulosus stromal cell derived factor 2 0.0144 0.0664 0.1314
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0321 0.1687 1
Echinococcus multilocularis ryanodine receptor 44f 0.0509 0.2768 0.7508
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0321 0.1687 1
Loa Loa (eye worm) ryanodine receptor 0.0247 0.1263 0.1678
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0773 0.4291 1
Plasmodium falciparum glutathione reductase 0.0066 0.0218 0.0789
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0321 0.1687 0.2286
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0321 0.1687 0.3775
Brugia malayi Thioredoxin reductase 0.0066 0.0218 0.0218
Loa Loa (eye worm) Plcb4 protein 0.0104 0.0433 0.0489
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0066 0.0218 0.5
Loa Loa (eye worm) MIR domain-containing protein 0.0144 0.0664 0.082
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0086 0.0333 0.0538
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1502 0.8495 1
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0078 0.0285 0.0081
Plasmodium falciparum thioredoxin reductase 0.0066 0.0218 0.0789
Echinococcus granulosus ryanodine receptor 44f 0.0655 0.3614 1
Onchocerca volvulus 0.0144 0.0664 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0321 0.1687 0.4325
Echinococcus multilocularis ryanodine receptor 44f 0.0655 0.3614 1
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0144 0.0664 0.0539
Brugia malayi MIR domain containing protein 0.0144 0.0664 0.0664
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0321 0.1687 1
Loa Loa (eye worm) hypothetical protein 0.1255 0.7069 1
Toxoplasma gondii thioredoxin reductase 0.0066 0.0218 0.0699
Schistosoma mansoni ryanodine receptor related 0.0917 0.5119 0.5921
Brugia malayi phospholipase C homolog 0.0078 0.0285 0.0285
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0321 0.1687 0.3775
Loa Loa (eye worm) hypothetical protein 0.0086 0.0333 0.0345
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1108 0.6223 0.7254
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0047 0.0108 0.0022
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0321 0.1687 0.3775
Plasmodium vivax thioredoxin reductase, putative 0.0066 0.0218 0.0789
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0247 0.1263 0.1262
Brugia malayi glutathione reductase 0.0066 0.0218 0.0218
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0917 0.5119 0.5119
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0321 0.1687 0.4325
Loa Loa (eye worm) glutathione reductase 0.0066 0.0218 0.018
Loa Loa (eye worm) hypothetical protein 0.0106 0.0449 0.0511
Echinococcus granulosus ryanodine receptor 44f 0.0509 0.2768 0.7508
Entamoeba histolytica MIR domain protein 0.0144 0.0664 0.5
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.017 0.0818 0.0725
Brugia malayi fructose-bisphosphate aldolase 2 0.0321 0.1687 0.1687
Loa Loa (eye worm) variant SH3 domain-containing protein 0.005 0.0124 0.0046
Echinococcus multilocularis stromal cell derived factor 2 0.0144 0.0664 0.1314
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0047 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0142 0.0655 0.0806
Plasmodium vivax glutathione reductase, putative 0.0066 0.0218 0.0789
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0773 0.4291 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0321 0.1687 0.4325
Leishmania major phospholipase c-like protein 0.0047 0.0108 0.0055
Loa Loa (eye worm) hypothetical protein 0.0655 0.3614 0.5048
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0321 0.1687 0.4325
Trypanosoma brucei trypanothione reductase 0.0066 0.0218 0.0264
Schistosoma mansoni amine GPCR 0.0206 0.1022 0.0972
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0106 0.0449 0.0679
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0095 0.0386 0.0202
Brugia malayi Cytohesin 3 0.0095 0.0386 0.0386
Loa Loa (eye worm) hypothetical protein 0.0086 0.0333 0.0345
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0321 0.1687 0.2286
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0321 0.1687 0.3775
Loa Loa (eye worm) cytohesin 3 0.0095 0.0386 0.042
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0321 0.1687 0.4325
Loa Loa (eye worm) thioredoxin reductase 0.0066 0.0218 0.018
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0321 0.1687 0.4325
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0321 0.1687 0.4325
Leishmania major trypanothione reductase 0.0066 0.0218 0.0454
Brugia malayi Variant SH3 domain containing protein 0.005 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.1108 0.6223 0.8787
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0321 0.1687 0.1775
Trypanosoma cruzi trypanothione reductase, putative 0.0066 0.0218 0.0264
Loa Loa (eye worm) hypothetical protein 0.0086 0.0333 0.0345
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0086 0.0333 0.0538
Plasmodium falciparum fructose-bisphosphate aldolase 0.0321 0.1687 1
Loa Loa (eye worm) hypothetical protein 0.0248 0.1267 0.1683
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0321 0.1687 0.1775
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0321 0.1687 0.3775
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0086 0.0333 0.0867
Trichomonas vaginalis mannosyltransferase 1, putative 0.0144 0.0664 0.5
Schistosoma mansoni phospholipase C beta 0.0104 0.0433 0.026
Echinococcus granulosus cytohesin 1 0.0095 0.0386 0.0493
Leishmania major hypothetical protein, conserved 0.0525 0.2865 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0044 0.0092 0.0092
Echinococcus multilocularis cytohesin 1 0.0095 0.0386 0.0493
Brugia malayi fructose-bisphosphate aldolase 1 0.0321 0.1687 0.1687
Loa Loa (eye worm) hypothetical protein 0.1238 0.6972 0.9861
Leishmania major fructose-1,6-bisphosphate aldolase 0.0321 0.1687 0.5751

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.5 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
Kd (functional) = 9.7 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay ChEMBL. 9276013
pA2 (functional) = 7.5 Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor ChEMBL. 9276013
pA2 (functional) = 9.7 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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