Detailed information for compound 372984

Basic information

Technical information
  • TDR Targets ID: 372984
  • Name: 3-cyano-N-(2-hydroxyethyl)-6-methoxy-4-phenyl isoquinoline-1-carboxamide
  • MW: 347.367 | Formula: C20H17N3O3
  • H donors: 2 H acceptors: 4 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=O)c1nc(C#N)c(c2c1ccc(c2)OC)c1ccccc1
  • InChi: 1S/C20H17N3O3/c1-26-14-7-8-15-16(11-14)18(13-5-3-2-4-6-13)17(12-21)23-19(15)20(25)22-9-10-24/h2-8,11,24H,9-10H2,1H3,(H,22,25)
  • InChiKey: HFSNQOXBPWZLHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-cyano-N-(2-hydroxyethyl)-6-methoxy-4-phenyl-isoquinoline-1-carboxamide
  • 3-cyano-N-(2-hydroxyethyl)-6-methoxy-4-phenyl-1-isoquinolinecarboxamide

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
Echinococcus granulosus 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
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 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
Schistosoma mansoni voltage-gated potassium channel 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 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 subfamily A 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 multilocularis potassium voltage gated channel protein 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
Plasmodium falciparum kinesin-5 0.0109 0.1145 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Echinococcus multilocularis kinesin family 1 0.0837 1 1
Onchocerca volvulus 0.0015 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.1083 0.1248
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0015 0 0.5
Giardia lamblia Kinesin-5 0.0109 0.1145 0.5
Onchocerca volvulus 0.0015 0 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.1083 0.1083
Onchocerca volvulus 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1083 0.9461
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.1083 0.1083
Plasmodium vivax kinesin-5 0.0109 0.1145 0.5
Brugia malayi Kinesin motor domain containing protein 0.0109 0.1145 1
Schistosoma mansoni hypothetical protein 0.0728 0.8678 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0109 0.1145 1
Entamoeba histolytica kinesin, putative 0.0109 0.1145 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.1083 0.1083
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.1083 0.9461
Onchocerca volvulus 0.0015 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.1083 0.1248
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Schistosoma mansoni kinesin eg-5 0.0109 0.1145 0.1319
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.1028 0.1028
Toxoplasma gondii kinesin motor domain-containing protein 0.0109 0.1145 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Increase in atrial refractory period in surgically instrumented rat electrophysiology model ChEMBL. 17125248
Activity (functional) 0 Increase in atrial refractory period in dog electrophysiology model ChEMBL. 17125248
Activity (functional) 0 Effect on ventricular refractory period in dog electrophysiology model ChEMBL. 17125248
CL (ADMET) = 12 ml/min.kg Clearance in rat ChEMBL. 17125248
F (ADMET) = 21 % Bioavailability in rat ChEMBL. 17125248
IC50 (functional) = 60 nM Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay ChEMBL. 17125248
IC50 (functional) = 60 nM Antagonist activity at human Kv1.5 channel expressed in CHO cell membrane by HT clamp assay ChEMBL. 17125248
IC50 (binding) > 30000 nM Binding affinity to hERG potassium channel ChEMBL. 17125248
IC50 (binding) > 30000 nM Binding affinity to hERG potassium channel ChEMBL. 17125248
Vdss (ADMET) = 0.8 L/Kg Volume of distribution in rat ChEMBL. 17125248

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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