Detailed information for compound 376061

Basic information

Technical information
  • TDR Targets ID: 376061
  • Name: methyl 3-(3-cyanophenyl)-5-[di(propan-2-yl)am ino]-5-oxo-4-pyridin-3-ylpentanoate
  • MW: 407.505 | Formula: C24H29N3O3
  • H donors: 0 H acceptors: 4 LogP: 3.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC(C(C(=O)N(C(C)C)C(C)C)c1cccnc1)c1cccc(c1)C#N
  • InChi: 1S/C24H29N3O3/c1-16(2)27(17(3)4)24(29)23(20-10-7-11-26-15-20)21(13-22(28)30-5)19-9-6-8-18(12-19)14-25/h6-12,15-17,21,23H,13H2,1-5H3
  • InChiKey: AQYXCHXDURJJSL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 3-(3-cyanophenyl)-5-(diisopropylamino)-5-oxo-4-(3-pyridyl)pentanoate
  • 3-(3-cyanophenyl)-5-(diisopropylamino)-5-oxo-4-(3-pyridyl)pentanoic acid methyl ester
  • methyl 3-(3-cyanophenyl)-5-[di(propan-2-yl)amino]-5-oxo-4-pyridin-3-yl-pentanoate
  • 3-(3-cyanophenyl)-5-(diisopropylamino)-5-keto-4-(3-pyridyl)valeric acid methyl ester
  • methyl 3-(3-cyanophenyl)-5-(di(propan-2-yl)amino)-5-oxo-4-pyridin-3-ylpentanoate
  • methyl 3-(3-cyanophenyl)-5-(di(propan-2-yl)amino)-5-oxo-4-pyridin-3-yl-pentanoate

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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis 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
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 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 protein 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

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) animal heme peroxidase 0.2581 0.8073 1
Onchocerca volvulus Chorion peroxidase homolog 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Loa Loa (eye worm) animal heme peroxidase 0.2581 0.8073 1
Schistosoma mansoni polycystin 1-related 0.0531 0.1403 0.139
Brugia malayi hypothetical protein 0.2581 0.8073 1
Schistosoma mansoni rab6-interacting 0.0531 0.1403 0.139
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Onchocerca volvulus 0.2581 0.8073 1
Brugia malayi Blistered cuticle protein 3 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Brugia malayi Animal haem peroxidase family protein 0.2581 0.8073 1
Schistosoma mansoni peroxidasin 0.2581 0.8073 0.807
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Echinococcus multilocularis peroxidasin 0.2581 0.8073 0.8073
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Brugia malayi hypothetical protein 0.0531 0.1403 0.1723
Echinococcus multilocularis lipoxygenase domain containing protein 0.0531 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0531 0.1403 0.1723
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Echinococcus multilocularis RUN 0.0531 0.1403 0.1403
Plasmodium falciparum LCCL domain-containing protein 0.0531 0.1403 0.5
Onchocerca volvulus Peroxidasin homolog 0.2581 0.8073 1
Onchocerca volvulus Peroxidase homolog 0.2581 0.8073 1
Onchocerca volvulus Dual oxidase homolog 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Echinococcus granulosus RUN 0.0531 0.1403 0.139
Onchocerca volvulus 0.2581 0.8073 1
Loa Loa (eye worm) animal heme peroxidase 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Onchocerca volvulus Peroxidase homolog 0.2581 0.8073 1
Loa Loa (eye worm) blistered cuticle protein 3 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.3174 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 0.1403 0.1723
Brugia malayi Doublecortin family protein 0.0531 0.1403 0.1723
Echinococcus multilocularis lipoxygenase domain containing protein 0.0531 0.1403 0.1403
Echinococcus granulosus lipoxygenase domain containing protein 0.0531 0.1403 0.139
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Echinococcus granulosus peroxidasin 0.2581 0.8073 0.807
Echinococcus granulosus Polycystic kidney disease protein 0.0531 0.1403 0.139
Brugia malayi Animal haem peroxidase family protein 0.2581 0.8073 1
Schistosoma mansoni lipoxygenase 0.3174 1 1
Schistosoma mansoni rab6-interacting 0.0531 0.1403 0.139
Brugia malayi Animal haem peroxidase family protein 0.2581 0.8073 1
Onchocerca volvulus 0.2581 0.8073 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0531 0.1403 0.5
Brugia malayi Peroxidasin 0.2581 0.8073 1
Schistosoma mansoni peroxidasin 0.2581 0.8073 0.807
Onchocerca volvulus Peroxidasin homolog 0.2581 0.8073 1
Brugia malayi hypothetical protein 0.0531 0.1403 0.1723
Brugia malayi Animal haem peroxidase family protein 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0531 0.1403 0.139
Loa Loa (eye worm) doublecortin family protein 0.0531 0.1403 0.1723
Echinococcus multilocularis Polycystic kidney disease protein 0.0531 0.1403 0.1403
Schistosoma mansoni loxhd1 0.0531 0.1403 0.139
Schistosoma mansoni lipoxygenase 0.2219 0.6894 0.6889
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Brugia malayi Animal haem peroxidase family protein 0.2581 0.8073 1
Loa Loa (eye worm) hypothetical protein 0.2581 0.8073 1
Loa Loa (eye worm) animal heme peroxidase 0.2581 0.8073 1
Schistosoma mansoni hypothetical protein 0.0531 0.1403 0.139

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 184 nM Inhibition of Kv1.5 ChEMBL. 16949818
IC50 (binding) = 184 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.

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