Detailed information for compound 17376

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.575 | Formula: C29H32N2O4
  • H donors: 2 H acceptors: 2 LogP: 5.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(=O)NC[C@@]1(CC[C@@H](CC1)OC(=O)NCc1ccccc1)c1ccccc1
  • InChi: 1S/C29H32N2O4/c1-34-26-15-9-8-14-25(26)27(32)31-21-29(23-12-6-3-7-13-23)18-16-24(17-19-29)35-28(33)30-20-22-10-4-2-5-11-22/h2-15,24H,16-21H2,1H3,(H,30,33)(H,31,32)/t24-,29-
  • InChiKey: XGSXBCXWTMSUGA-YLIUREIVSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, shaker-related subfamily, member 3 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
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, 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
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
Echinococcus multilocularis potassium voltage gated channel subfamily A 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
Schistosoma mansoni voltage-gated potassium channel 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 subfamily A 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus shaker cognate potassium voltage-gated channel, shaker-related subfamily, member 3 575 aa 465 aa 34.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0139 0.0488 0.0488
Echinococcus granulosus biogenic amine 5HT receptor 0.0465 0.45 0.4474
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0139 0.0488 0.0502
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0139 0.0488 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0818 0.8837 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0385 0.3518 0.3948
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.0056 0.0009
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0139 0.0488 0.0488
Plasmodium vivax amine transporter, putative 0.0139 0.0488 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.074 0.7876 0.5
Loa Loa (eye worm) hypothetical protein 0.0818 0.8837 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.074 0.7876 0.8907
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.0047 0.0047
Echinococcus granulosus serotonin transporter 0.0818 0.8837 0.8832
Trypanosoma cruzi C-8 sterol isomerase, putative 0.074 0.7876 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0139 0.0488 0.0443
Onchocerca volvulus 0.0818 0.8837 1
Toxoplasma gondii hypothetical protein 0.0139 0.0488 1
Plasmodium falciparum transporter, putative 0.0139 0.0488 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0139 0.0488 0.0502
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.0056 0.0009
Echinococcus multilocularis serotonin transporter 0.0818 0.8837 0.8837
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Leishmania major C-8 sterol isomerase-like protein 0.074 0.7876 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0139 0.0488 0.0502
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0139 0.0488 0.0502
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.0047 0.0047
Schistosoma mansoni sodium-dependent amino acid transporter 0.0139 0.0488 0.0502
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0139 0.0488 0.0502
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0139 0.0488 0.0502
Schistosoma mansoni sodium/chloride dependent transporter 0.0818 0.8837 1
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.0056 0.001
Loa Loa (eye worm) hypothetical protein 0.0104 0.0056 0.001
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0139 0.0488 0.0443
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0139 0.0488 0.0502
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0913 1 1
Brugia malayi Serotonin receptor 0.0548 0.5519 0.6224
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0139 0.0488 0.0502
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0139 0.0488 0.0502
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0139 0.0488 0.0443
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0465 0.45 0.45
Echinococcus granulosus biogenic amine 5HT receptor 0.0213 0.14 0.1359
Echinococcus multilocularis sodium and chloride dependent glycine 0.0139 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Echinococcus granulosus sodium and chloride dependent glycine 0.0139 0.0488 0.0443
Schistosoma mansoni sodium/chloride dependent transporter 0.0139 0.0488 0.0502
Echinococcus multilocularis sodium and chloride dependent glycine 0.0139 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0385 0.3518 0.3948
Echinococcus granulosus hypothetical protein 0.0776 0.8319 0.8312
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.0056 0.0056
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0139 0.0488 0.0502
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.0047 0.0047
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0818 0.8837 1
Loa Loa (eye worm) serotonin transporter b 0.0818 0.8837 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0139 0.0488 0.0502
Plasmodium vivax hypothetical protein, conserved 0.0139 0.0488 1
Loa Loa (eye worm) hypothetical protein 0.074 0.7876 0.8907
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0139 0.0488 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0139 0.0488 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0139 0.0488 0.0502
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Loa Loa (eye worm) norepinephrine transporter 0.0818 0.8837 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0139 0.0488 0.0502
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0103 0.0047 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0047 0.5
Brugia malayi hypothetical protein 0.0139 0.0488 0.0502
Loa Loa (eye worm) hypothetical protein 0.0378 0.343 0.3848
Echinococcus multilocularis conserved hypothetical protein 0.0684 0.7184 0.7184
Treponema pallidum sodium- and chloride- dependent transporter 0.0818 0.8837 0.5
Plasmodium falciparum amino acid transporter, putative 0.0139 0.0488 1
Echinococcus multilocularis serotonin receptor 0.0213 0.14 0.14
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0139 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0213 0.14 0.1539
Toxoplasma gondii hypothetical protein 0.0139 0.0488 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.0056 0.001
Loa Loa (eye worm) hypothetical protein 0.0139 0.0488 0.0502
Loa Loa (eye worm) hypothetical protein 0.0385 0.3518 0.3948
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0139 0.0488 0.0502
Echinococcus multilocularis serotonin receptor 0.0213 0.14 0.14
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0385 0.3518 0.3948
Loa Loa (eye worm) hypothetical protein 0.0818 0.8837 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0213 0.14 0.1539
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0818 0.8837 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0139 0.0488 0.0443
Schistosoma mansoni biogenic amine (5HT) receptor 0.0465 0.45 0.5066
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0139 0.0488 0.5
Loa Loa (eye worm) hypothetical protein 0.0818 0.8837 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.14 0.1539
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0139 0.0488 0.0443
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0139 0.0488 0.0502
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.0056 0.001

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 245 nM Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel. ChEMBL. 12643934
IC50 (functional) = 245 nM Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel. ChEMBL. 12643934
IC50 (functional) = 915 nM Inhibition of T-cell proliferation was determined by a human T-cell assay ChEMBL. 12643934
IC50 (functional) = 915 nM Inhibition of T-cell proliferation was determined by a human T-cell assay ChEMBL. 12643934

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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