Detailed information for compound 301981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.788 | Formula: C31H39N3O5S2
  • H donors: 2 H acceptors: 3 LogP: 6.09 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCOC(=O)N1CSC[C@H]1C(=O)N[C@H](C(=O)NCc1ccc(cc1)Oc1ccccc1)CSCC1CCCCC1
  • InChi: 1S/C31H39N3O5S2/c1-2-17-38-31(37)34-22-41-21-28(34)30(36)33-27(20-40-19-24-9-5-3-6-10-24)29(35)32-18-23-13-15-26(16-14-23)39-25-11-7-4-8-12-25/h2,4,7-8,11-16,24,27-28H,1,3,5-6,9-10,17-22H2,(H,32,35)(H,33,36)/t27-,28-/m0/s1
  • InChiKey: RFGNDCUXXPPEAD-NSOVKSMOSA-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 calcium channel, voltage-dependent, N type, alpha 1B subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791

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
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0231 0.6697 0.6697
Echinococcus multilocularis serine:threonine protein kinase 38 0.005 0.026 0.026
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0116 0.2599 0.2599
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.2599 0.2599
Echinococcus multilocularis protein kinase c epsilon type 0.0093 0.1782 0.1782
Schistosoma mansoni atypical protein kinase C 0.0086 0.152 0.152
Echinococcus granulosus serine:threonine protein kinase N2 0.005 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.0116 0.2599 0.3266
Echinococcus multilocularis sodium channel protein 0.0049 0.0226 0.0226
Echinococcus granulosus NDR protein kinase 0.005 0.026 0.026
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0116 0.2599 0.2599
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.2599 0.2599
Toxoplasma gondii AGC kinase 0.005 0.026 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0093 0.1782 0.2239
Echinococcus granulosus voltage dependent calcium channel 0.0116 0.2599 0.2599
Schistosoma mansoni serine/threonine protein kinase 0.005 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.0325 1 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.7957 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.005 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.005 0.026 0.0327
Schistosoma mansoni voltage-gated cation channel 0.0116 0.2599 0.2599
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.005 0.026 0.026
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0325 1 1
Brugia malayi Protein kinase c protein 2 0.0275 0.8257 1
Schistosoma mansoni serine/threonine protein kinase 0.0325 1 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.005 0.026 0.026
Loa Loa (eye worm) AGC/AKT protein kinase 0.005 0.026 0.0327
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.005 0.026 0.026
Loa Loa (eye worm) calcium channel 0.0116 0.2599 0.3266
Echinococcus multilocularis RNA directed DNA polymerase 0.0231 0.6697 0.6697
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0116 0.2599 0.2599
Loa Loa (eye worm) AGC/NDR protein kinase 0.005 0.026 0.0327
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0071 0.0985 1
Schistosoma mansoni serine/threonine kinase 0.005 0.026 0.026
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.005 0.026 0.0327
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.2599 0.2599
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.2599 0.2599
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.005 0.026 0.0327
Entamoeba histolytica protein kinase, putative 0.005 0.026 0.5
Schistosoma mansoni serine/threonine protein kinase 0.005 0.026 0.026
Echinococcus multilocularis serine:threonine protein kinase N2 0.005 0.026 0.026
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.005 0.026 0.026
Echinococcus multilocularis serine threonine protein kinase 0.0289 0.874 0.874
Onchocerca volvulus 0.0043 0 0.5
Entamoeba histolytica protein kinase, putative 0.005 0.026 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0116 0.2599 0.2599
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0116 0.2599 0.2599
Brugia malayi protein kinase C II. 0.0093 0.1782 0.1903
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.005 0.026 0.0327
Schistosoma mansoni serine/threonine protein kinase 0.005 0.026 0.026
Echinococcus granulosus protein kinase c iota type 0.0086 0.152 0.152
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0071 0.0985 0.5
Entamoeba histolytica protein kinase, putative 0.005 0.026 0.5
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.1782 0.1782
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0049 0.0226 0.0226
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0116 0.2599 0.2924
Echinococcus granulosus protein kinase C gamma type 0.0289 0.874 0.874
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.2599 0.2599
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.005 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.024 0.6997 0.8794
Echinococcus granulosus RNA directed DNA polymerase 0.0231 0.6697 0.6697
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.005 0.026 0.0327
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.2599 0.2599
Echinococcus multilocularis serine:threonine protein kinase N2 0.005 0.026 0.026
Echinococcus granulosus protein kinase c epsilon type 0.0093 0.1782 0.1782
Loa Loa (eye worm) hypothetical protein 0.0231 0.6697 0.8417
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Echinococcus multilocularis protein kinase c iota type 0.0086 0.152 0.152
Loa Loa (eye worm) AGC/PKN protein kinase 0.005 0.026 0.0327
Trichomonas vaginalis AGC family protein kinase 0.005 0.026 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.005 0.026 0.026
Entamoeba histolytica protein kinase, putative 0.005 0.026 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.33 uM In vitro inhibition of N-type calcium channels in IMR-32 cells. ChEMBL. 11958993
IC50 (binding) = 0.33 uM In vitro inhibition of N-type calcium channels in IMR-32 cells. ChEMBL. 11958993
IC50 (functional) = 0.44 uM In vitro inhibition of L-type calcium channels in AtT-20 cells. ChEMBL. 11958993

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.