Detailed information for compound 375566

Basic information

Technical information
  • TDR Targets ID: 375566
  • Name: 4-[(4-bromophenyl)methylcarbamoylamino]-3-phe nyl-N,N-di(propan-2-yl)-2-pyridin-3-ylbutanam ide
  • MW: 551.518 | Formula: C29H35BrN4O2
  • H donors: 2 H acceptors: 3 LogP: 4.96 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCC(C(C(=O)N(C(C)C)C(C)C)c1cccnc1)c1ccccc1)NCc1ccc(cc1)Br
  • InChi: 1S/C29H35BrN4O2/c1-20(2)34(21(3)4)28(35)27(24-11-8-16-31-18-24)26(23-9-6-5-7-10-23)19-33-29(36)32-17-22-12-14-25(30)15-13-22/h5-16,18,20-21,26-27H,17,19H2,1-4H3,(H2,32,33,36)
  • InChiKey: FAMFJEUSXODCCY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-bromophenyl)methylcarbamoylamino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butanamide
  • 4-[[[(4-bromophenyl)methylamino]-oxomethyl]amino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butanamide
  • 4-[(4-bromophenyl)methylcarbamoylamino]-3-phenyl-N,N-di(propan-2-yl)-2-pyridin-3-yl-butanamide
  • 4-[(4-bromobenzyl)carbamoylamino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, shaker-related subfamily, member 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis voltage gated potassium channel potassium voltage-gated channel, shaker-related subfamily, member 5 613 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) blistered cuticle protein 3 0.0042 0.3666 0.3666
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Brugia malayi Animal haem peroxidase family protein 0.0042 0.3666 0.3666
Echinococcus granulosus potassium voltage gated channel protein 0.0104 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0509 0.0509
Echinococcus granulosus potassium voltage gated channel protein 0.0008 0.029 0.029
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0509 0.0509
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.3666 0.3666
Schistosoma mansoni voltage-gated potassium channel 0.0104 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.029 0.029
Brugia malayi Animal haem peroxidase family protein 0.0042 0.3666 0.3666
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0509 0.0509
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Brugia malayi Peroxidasin 0.0042 0.3666 0.3666
Brugia malayi steroid hormone receptor 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0509 0.0509
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0509 0.0509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0509 0.0509
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0509 0.0509
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0509 0.0509
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0509 0.0509
Loa Loa (eye worm) voltage-gated potassium channel 0.0008 0.029 0.029
Echinococcus multilocularis potassium voltage gated channel protein 0.0008 0.029 0.029
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Brugia malayi nuclear receptor NHR-88 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Brugia malayi hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0509 0.0509
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0008 0.029 0.029
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0509 0.0509
Onchocerca volvulus Peroxidasin homolog 0.0042 0.3666 1
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.3666 0.3666
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0509 0.0509
Echinococcus multilocularis voltage gated potassium channel 0.0008 0.029 0.029
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.029 0.029
Echinococcus multilocularis peroxidasin 0.0042 0.3666 0.3666
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0509 0.0509
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0509 0.0509
Brugia malayi Animal haem peroxidase family protein 0.0042 0.3666 0.3666
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0509 0.0509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0509 0.0509
Onchocerca volvulus Peroxidase homolog 0.0042 0.3666 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Brugia malayi Animal haem peroxidase family protein 0.0042 0.3666 0.3666
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0509 0.0509
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0008 0.029 0.029
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0509 0.0509
Echinococcus granulosus shaker cognate 0.0008 0.029 0.029
Brugia malayi Blistered cuticle protein 3 0.0042 0.3666 0.3666
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0509 0.0509
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0008 0.029 0.029
Onchocerca volvulus 0.0042 0.3666 1
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0509 0.0509
Brugia malayi Animal haem peroxidase family protein 0.0042 0.3666 0.3666
Schistosoma mansoni coup transcription factor 0.0011 0.0509 0.0509
Schistosoma mansoni peroxidasin 0.0042 0.3666 0.3666
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.029 0.029
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0509 0.0509
Echinococcus granulosus peroxidasin 0.0042 0.3666 0.3666
Echinococcus multilocularis transfer RNA-Gly 0.0008 0.029 0.029
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0509 0.0509
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0509 0.0509
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0509 0.0509
Echinococcus granulosus potassium voltage gated channel subfamily C 0.0008 0.029 0.029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0509 0.0509
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0509 0.0509
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0509 0.0509
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0509 0.0509
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0509 0.0509
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0509 0.0509
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0509 0.0509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0509 0.0509
Echinococcus multilocularis shaker cognate 0.0008 0.029 0.029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0509 0.0509
Onchocerca volvulus 0.0042 0.3666 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0509 0.0509
Onchocerca volvulus Chorion peroxidase homolog 0.0042 0.3666 1
Schistosoma mansoni peroxidasin 0.0042 0.3666 0.3666
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Schistosoma mansoni vesicular amine transporter 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.0008 0.029 0.029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0509 0.0509
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.9538 0.9538
Onchocerca volvulus Dual oxidase homolog 0.0042 0.3666 1
Onchocerca volvulus 0.0042 0.3666 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Echinococcus granulosus voltage gated potassium channel 0.0008 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Echinococcus multilocularis potassium voltage gated channel protein 0.0008 0.029 0.029
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0509 0.0509
Onchocerca volvulus Peroxidase homolog 0.0042 0.3666 1
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0008 0.029 0.029
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0104 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0104 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0509 0.0509
Echinococcus granulosus potassium voltage gated channel protein 0.0008 0.029 0.029
Onchocerca volvulus Peroxidasin homolog 0.0042 0.3666 1
Brugia malayi ecdysteroid receptor 0.0011 0.0509 0.0509
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Brugia malayi nuclear hormone receptor 0.0011 0.0509 0.0509
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0008 0.029 0.029
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.3666 0.3666
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0509 0.0509
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0509 0.0509
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.029 0.029
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.3666 0.3666
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0042 0.3666 0.3666
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0509 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0509 0.0509
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0509 0.0509

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 362 nM Inhibition of Kv1.5 ChEMBL. 16949818
IC50 (binding) = 362 nM Inhibition of Kv1.5 ChEMBL. 16949818

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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