Detailed information for compound 320144

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.698 | Formula: C33H33N3O4S
  • H donors: 3 H acceptors: 4 LogP: 4.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H]1CCC[C@@H]1C(=O)NCc1ccc(cc1)c1ccccc1S(=O)(=O)N)NCc1ccc(cc1)c1ccccc1
  • InChi: 1S/C33H33N3O4S/c34-41(39,40)31-12-5-4-9-28(31)27-19-15-24(16-20-27)22-36-33(38)30-11-6-10-29(30)32(37)35-21-23-13-17-26(18-14-23)25-7-2-1-3-8-25/h1-5,7-9,12-20,29-30H,6,10-11,21-22H2,(H,35,37)(H,36,38)(H2,34,39,40)/t29-,30-/m0/s1
  • InChiKey: YPJIQJAGUXQAHW-KYJUHHDHSA-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
Homo sapiens sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 donovani calcium channel protein, 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 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
Leishmania major calcium channel protein, putative,ion transporter, putative 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
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
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0604 0.0504 0.1641
Echinococcus multilocularis sodium channel protein 0.0045 0.0008 0.0025
Loa Loa (eye worm) angiotensin-converting enzyme family protein 1.1302 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0013 0.0003
Schistosoma mansoni hypothetical protein 0.0913 0.0778 0.2532
Schistosoma mansoni hypothetical protein 0.0913 0.0778 0.2532
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0604 0.0504 0.0495
Echinococcus granulosus geminin 0.0172 0.012 0.0392
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0107 0.0062 0.0203
Loa Loa (eye worm) hypothetical protein 0.2584 0.2261 0.2254
Loa Loa (eye worm) zinc metallopeptidase 4 0.0852 0.0724 0.0715
Loa Loa (eye worm) peptidase family M13 containing protein 0.2584 0.2261 0.2254
Brugia malayi Carboxylesterase family protein 0.0107 0.0062 0.0062
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1764 0.1534 0.4993
Schistosoma mansoni glutamate receptor kainate 0.0047 0.001 0.0031
Schistosoma mansoni hypothetical protein 0.0172 0.012 0.0392
Brugia malayi peptidase family M13 containing protein 0.0852 0.0724 0.0724
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.3497 0.3072 1
Loa Loa (eye worm) hypothetical protein 0.2584 0.2261 0.2254
Echinococcus multilocularis geminin 0.0172 0.012 0.0392
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0056 0.0018 0.0057
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0852 0.0724 0.2356
Loa Loa (eye worm) glutamate receptor 1 0.0047 0.001 0.00000072002
Loa Loa (eye worm) hypothetical protein 0.2645 0.2316 0.2308
Echinococcus granulosus sodium channel protein 0.0045 0.0008 0.0025
Schistosoma mansoni hypothetical protein 0.0172 0.012 0.0392
Echinococcus multilocularis endothelin converting enzyme 1 0.3497 0.3072 1
Echinococcus granulosus transcription factor Dp 1 0.035 0.0278 0.0905
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0363 0.029 0.029
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0604 0.0504 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0852 0.0724 0.2356
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0057 0.0018 0.006
Echinococcus multilocularis glutamate receptor 2 0.0047 0.001 0.0031
Echinococcus granulosus glutamate receptor 2 0.0039 0.0002 0.0007
Echinococcus multilocularis acetylcholinesterase 0.0107 0.0062 0.0203
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.3497 0.3072 0.3072
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0056 0.0018 0.0057
Echinococcus granulosus carboxylesterase 5A 0.0107 0.0062 0.0203
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0102 0.0058 0.019
Schistosoma mansoni ATP-binding cassette transporter 0.0047 0.001 0.0031
Echinococcus granulosus glutamate receptor NMDA 0.0062 0.0023 0.0074
Brugia malayi Peptidase family M13 containing protein 0.3497 0.3072 0.3072
Echinococcus multilocularis traf and tnf receptor associated protein 0.0363 0.029 0.0945
Schistosoma mansoni hypothetical protein 0.0913 0.0778 0.2532
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0013 0.0013
Schistosoma mansoni glutamate receptor NMDA 0.0134 0.0087 0.0283
Loa Loa (eye worm) carboxylesterase 0.0107 0.0062 0.0053
Onchocerca volvulus 0.1732 0.1505 1
Schistosoma mansoni glutamate receptor kainate 0.0047 0.001 0.0031
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0057 0.0018 0.006
Loa Loa (eye worm) hypothetical protein 0.2645 0.2316 0.2308
Schistosoma mansoni Nep2 peptidase (M13 family) 0.1764 0.1534 0.4993
Echinococcus multilocularis glutamate receptor 2 0.0039 0.0002 0.0007
Echinococcus granulosus glutamate receptor 2 0.0056 0.0018 0.0057
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0852 0.0724 0.2356
Echinococcus multilocularis acetylcholinesterase 0.0107 0.0062 0.0203
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0057 0.0018 0.006
Loa Loa (eye worm) hypothetical protein 0.0107 0.0062 0.0053
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0604 0.0504 0.1641
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0013 0.0003
Schistosoma mansoni glutamate receptor kainate 0.0047 0.001 0.0031
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1764 0.1534 0.4993
Schistosoma mansoni glutamate receptor AMPA 0.0047 0.001 0.0031
Echinococcus multilocularis carboxylesterase 5A 0.0107 0.0062 0.0203
Echinococcus granulosus glutamate NMDA receptor subunit 0.0134 0.0087 0.0283
Echinococcus granulosus traf and tnf receptor associated protein 0.0363 0.029 0.0945
Loa Loa (eye worm) hypothetical protein 0.1732 0.1505 0.1497
Schistosoma mansoni retinoic acid receptor RXR 0.0106 0.0062 0.0202
Toxoplasma gondii peptidase family M13 protein 0.3497 0.3072 1
Echinococcus multilocularis nmda type glutamate receptor 0.008 0.0038 0.0125
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0913 0.0778 0.2532
Loa Loa (eye worm) hypothetical protein 0.2584 0.2261 0.2254
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0852 0.0724 0.2356
Loa Loa (eye worm) acetylcholinesterase 1 0.0107 0.0062 0.0053
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0056 0.0018 0.0057
Schistosoma mansoni hypothetical protein 0.0913 0.0778 0.2532
Echinococcus multilocularis nmda type glutamate receptor 0.0071 0.0031 0.01
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0852 0.0724 0.2356
Loa Loa (eye worm) hypothetical protein 0.3497 0.3072 0.3065
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0106 0.0062 0.0202
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0056 0.0018 0.0057
Echinococcus multilocularis transcription factor Dp 1 0.035 0.0278 0.0905
Schistosoma mansoni neprilysin 0.0913 0.0778 0.2532
Loa Loa (eye worm) glutamate receptor 2 0.0047 0.001 0.00000072002
Schistosoma mansoni glutamate receptor AMPA 0.0047 0.001 0.0031
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0604 0.0504 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0056 0.0018 0.0057
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.3497 0.3072 1
Loa Loa (eye worm) hypothetical protein 0.2645 0.2316 0.2308
Loa Loa (eye worm) hypothetical protein 0.2645 0.2316 0.2308
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0013 0.0013
Schistosoma mansoni neprilysin-2 (M13 family) 0.1764 0.1534 0.4993
Echinococcus granulosus endothelin converting enzyme 1 0.3497 0.3072 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0604 0.0504 0.0504
Mycobacterium leprae probable zinc metalloprotease 0.3497 0.3072 0.5
Loa Loa (eye worm) hypothetical protein 0.3497 0.3072 0.3065
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0358 0.0285 0.0276
Schistosoma mansoni glutamate receptor NMDA 0.0119 0.0073 0.0237
Brugia malayi Glutamate receptor 1 precursor 0.0047 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0913 0.0778 0.2532
Brugia malayi Carboxylesterase family protein 0.0107 0.0062 0.0062
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0056 0.0018 0.0057
Brugia malayi Glutamate receptor 2 precursor 0.0047 0.001 0.001
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0134 0.0087 0.0283
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0604 0.0504 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0008 0.0025
Schistosoma mansoni endothelin-converting enzyme-related 0.0852 0.0724 0.2356
Loa Loa (eye worm) hypothetical protein 0.2645 0.2316 0.2308
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0604 0.0504 1
Echinococcus multilocularis glutamate receptor 2 0.0056 0.0018 0.0057
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0056 0.0018 0.0057
Loa Loa (eye worm) peptidase family M13 containing protein 0.2584 0.2261 0.2254
Loa Loa (eye worm) hypothetical protein 0.3497 0.3072 0.3065
Echinococcus multilocularis glutamate receptor NMDA 0.0062 0.0023 0.0074
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0604 0.0504 0.1641
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.1764 0.1534 0.4993
Mycobacterium ulcerans zinc metalloprotease 0.3497 0.3072 1
Loa Loa (eye worm) hypothetical protein 0.2645 0.2316 0.2308
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0056 0.0018 0.0057
Echinococcus granulosus acetylcholinesterase 0.0107 0.0062 0.0203
Echinococcus granulosus nmda type glutamate receptor 0.0071 0.0031 0.01
Echinococcus granulosus nmda type glutamate receptor 0.008 0.0038 0.0125
Echinococcus granulosus acetylcholinesterase 0.0107 0.0062 0.0203
Loa Loa (eye worm) hypothetical protein 0.2584 0.2261 0.2254
Schistosoma mansoni hypothetical protein 0.0913 0.0778 0.2532
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0604 0.0504 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0062 0.0053

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.66 uM In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay ChEMBL. 15780630
IC50 (functional) = 0.66 uM In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay ChEMBL. 15780630
Ki (functional) = 0.03 uM Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) ChEMBL. 15780630
Ki (functional) = 0.03 uM Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) ChEMBL. 15780630

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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