Detailed information for compound 1567426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1163.29 | Formula: C51H78N20O12
  • H donors: 18 H acceptors: 13 LogP: -7.07 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CC(=O)O)Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)NC(=O)C
  • InChi: 1S/C51H78N20O12/c1-27(72)64-33(12-4-6-16-52)43(77)68-36(20-28-24-62-31-11-3-2-10-30(28)31)46(80)70-38-22-40(73)59-17-7-5-13-34(44(78)65-32(42(53)76)14-8-18-60-50(54)55)66-47(81)37(21-29-25-58-26-63-29)69-49(83)39(23-41(74)75)71-45(79)35(67-48(38)82)15-9-19-61-51(56)57/h2-3,10-11,24-26,32-39,62H,4-9,12-23,52H2,1H3,(H2,53,76)(H,58,63)(H,59,73)(H,64,72)(H,65,78)(H,66,81)(H,67,82)(H,68,77)(H,69,83)(H,70,80)(H,71,79)(H,74,75)(H4,54,55,60)(H4,56,57,61)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
  • InChiKey: GBVQMNKAEKZCID-FDISYFBBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Sodium channel protein type II alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0171 0.1004 0.0915
Brugia malayi metabotropic glutamate receptor type 2 0.0512 0.374 0.4451
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Brugia malayi Guanylyl cyclase protein 23 0.0099 0.0429 0.0193
Loa Loa (eye worm) hypothetical protein 0.0111 0.0526 0.0433
Loa Loa (eye worm) RGC/RGC protein kinase 0.0099 0.0429 0.0335
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0099 0.0429 0.0429
Echinococcus granulosus atrial natriuretic peptide receptor 0.0099 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0000044836 0.0000044836
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0146 0.0805 0.0679
Schistosoma mansoni metabotropic glutamate receptor 0.0881 0.6689 0.7205
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0099 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.1294 1 1
Loa Loa (eye worm) glutamate receptor 0.0414 0.2949 0.2879
Echinococcus granulosus poly ADP ribose polymerase 1 0.0146 0.0805 0.0805
Schistosoma mansoni poly [ADP-ribose] polymerase 0.008 0.0279 0.0096
Loa Loa (eye worm) RGC/RGC protein kinase 0.0099 0.0429 0.0335
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0099 0.0429 0.0429
Echinococcus multilocularis tyrosine kinase 0.0099 0.0429 0.0429
Loa Loa (eye worm) glutamate receptor 0.1051 0.8055 0.8036
Brugia malayi WGR domain containing protein 0.0146 0.0805 0.0677
Echinococcus granulosus glutamate receptor 2 0.0099 0.0429 0.0429
Brugia malayi Metabotropic glutamate receptor precursor. 0.1051 0.8055 1
Echinococcus multilocularis nmda type glutamate receptor 0.0099 0.0429 0.0429
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0171 0.1004 1
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0099 0.0429 0.0429
Schistosoma mansoni tyrosine kinase 0.0099 0.0429 0.0262
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0099 0.0429 0.0429
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.027 0.1795 0.1714
Echinococcus granulosus receptor type guanylyl cyclase 0.0099 0.0429 0.0429
Schistosoma mansoni protein kinase 0.0099 0.0429 0.0262
Brugia malayi hypothetical protein 0.0099 0.0429 0.0193
Echinococcus granulosus tyrosine kinase 0.0099 0.0429 0.0429
Echinococcus granulosus sodium channel protein 0.0045 0.0000044836 0.0000044836
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0953 0.7263 0.8982
Schistosoma mansoni tyrosine kinase 0.0099 0.0429 0.0262
Loa Loa (eye worm) RGC/RGC protein kinase 0.0099 0.0429 0.0335
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1294 1 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0171 0.1004 0.0932
Loa Loa (eye worm) hypothetical protein 0.008 0.0279 0.0183
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0099 0.0429 0.0193
Schistosoma mansoni glutamate receptor NMDA 0.0099 0.0429 0.0262
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0099 0.0429 0.0335
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0099 0.0429 0.0429
Echinococcus multilocularis receptor type guanylyl cyclase 0.0099 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.027 0.1795 0.1714
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0146 0.0805 0.0805
Echinococcus multilocularis glutamate receptor 2 0.0099 0.0429 0.0429
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0099 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0881 0.6689 0.6689
Echinococcus granulosus glutamate receptor 2 0.0099 0.0429 0.0429
Brugia malayi Receptor family ligand binding region containing protein 0.027 0.1795 0.195
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Trypanosoma brucei poly(adp-ribose) polymerase 0.008 0.0279 0.5
Echinococcus multilocularis glutamate receptor 2 0.0099 0.0429 0.0429
Schistosoma mansoni metabotropic glutamate receptor 0.0512 0.374 0.3935
Schistosoma mansoni hypothetical protein 0.0171 0.1004 0.09
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0146 0.0805 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0171 0.1004 0.1004
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1196 0.9209 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0429 0.0335
Echinococcus granulosus nmda type glutamate receptor 0.0099 0.0429 0.0429
Leishmania major extracellular receptor, putative 0.0099 0.0429 1
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.008 0.0279 0.0279
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0099 0.0429 0.0429
Echinococcus granulosus metabotropic glutamate receptor 2 0.0881 0.6689 0.6689
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.027 0.1795 0.1714
Brugia malayi Receptor family ligand binding region containing protein 0.0099 0.0429 0.0193
Onchocerca volvulus Poor gastrulation protein homolog 0.0171 0.1004 1
Trypanosoma cruzi extracellular receptor, putative 0.0099 0.0429 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0152 0.0851 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0099 0.0429 0.0429
Echinococcus granulosus poly adp ribose polymerase 2 0.008 0.0279 0.0279
Echinococcus granulosus GPCR family 3 C terminal 0.0171 0.1004 0.1004

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.3 uM Inhibition of rat Nav1.2 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
IC50 (binding) = 39.6 uM Inhibition of mouse Nav1.6 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
IC50 (binding) = 54.3 uM Inhibition of rat Nav1.4 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
IC50 (binding) = 150 uM Inhibition of rat Nav1.3 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
IC50 (binding) = 174 uM Inhibition of rat Nav1.1 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
IC50 (binding) = 177 uM Inhibition of rat Nav1.7 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
IC50 (binding) = 237 uM Inhibition of rat Nav1.5 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
Inhibition (binding) < 25 % Inhibition of rat Nav1.5 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at 100 uM and at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
Inhibition (binding) < 25 % Inhibition of rat Nav1.7 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at 100 uM and at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
Inhibition (binding) = 29.1 % Inhibition of rat Nav1.3 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at 100 uM and at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
Inhibition (binding) = 67.5 % Inhibition of rat Nav1.4 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at 100 uM and at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
Inhibition (binding) = 76.7 % Inhibition of mouse Nav1.6 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at 100 uM and at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108
Inhibition (binding) = 87.7 % Inhibition of rat Nav1.2 expressed in Xenopus oocytes assessed as blockage of voltage-activated sodium current at 100 uM and at holding potential of -100 mV by two-electrode voltage-clamp electrophysiology ChEMBL. 21962108

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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