Detailed information for compound 2094709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.716 | Formula: C33H36F3N3O5S
  • H donors: 1 H acceptors: 4 LogP: 5.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@H](OCc2c(c3c(C1=O)n(C)c1c3cccc1)cccc2)CN(S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)C
  • InChi: 1S/C33H36F3N3O5S/c1-21-17-39(22(2)19-40)32(41)31-30(27-11-7-8-12-28(27)38(31)4)26-10-6-5-9-23(26)20-44-29(21)18-37(3)45(42,43)25-15-13-24(14-16-25)33(34,35)36/h5-16,21-22,29,40H,17-20H2,1-4H3/t21-,22-,29+/m0/s1
  • InChiKey: SBCSAGYIHFXSSQ-IHMCZWCLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 regulator of G protein signaling 7 0.0163 0.0574 0.0228
Schistosoma mansoni tyrosine kinase 0.0206 0.0848 0.0512
Echinococcus multilocularis epidermal growth factor receptor 0.0206 0.0848 0.0512
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0574 0.3735
Schistosoma mansoni regulator of G protein signaling 0.0163 0.0574 0.0228
Brugia malayi MH2 domain containing protein 0.0144 0.0459 0.0448
Echinococcus multilocularis sodium:hydrogen exchanger 7 0.0319 0.155 0.124
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0177 0.0662 0.0319
Echinococcus multilocularis mitochondrial sodium:hydrogen exchanger 9B2 0.0319 0.155 0.124
Mycobacterium ulcerans potassium/proton antiporter 0.0319 0.155 1
Echinococcus granulosus axis inhibition protein axin 0.0163 0.0574 0.0228
Trypanosoma cruzi Na/H antiporter-like protein, putative 0.0319 0.155 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0978 0.5663 0.5663
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.1672 1 1
Echinococcus granulosus regulator of G protein signaling 7 0.0163 0.0574 0.0228
Schistosoma mansoni regulator of G protein signaling 0.0163 0.0574 0.0228
Schistosoma mansoni tyrosine kinase 0.0177 0.0662 0.0319
Schistosoma mansoni tyrosine kinase 0.0177 0.0662 0.0319
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0978 0.5663 0.5503
Loa Loa (eye worm) hypothetical protein 0.0163 0.0574 0.0574
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0459 0.0459
Echinococcus multilocularis epidermal growth factor receptor 0.0138 0.0422 0.007
Toxoplasma gondii Na+/H+ exchanger NHE1 0.0319 0.155 1
Entamoeba histolytica hypothetical protein 0.0163 0.0574 0.1837
Entamoeba histolytica hypothetical protein 0.0163 0.0574 0.1837
Brugia malayi Protein kinase domain containing protein 0.0177 0.0662 0.0651
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0978 0.5663 0.5663
Echinococcus multilocularis axis inhibition protein axin 0.0163 0.0574 0.0228
Loa Loa (eye worm) hypothetical protein 0.0127 0.0355 0.0355
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0222 0.0943 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.1672 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0206 0.0848 0.0512
Entamoeba histolytica sodium/proton antiporter, putative 0.0319 0.155 1
Wolbachia endosymbiont of Brugia malayi Kef-type K+ transport system, membrane component 0.0319 0.155 0.5
Onchocerca volvulus 0.0319 0.155 0.124
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.1672 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.1672 1 1
Schistosoma mansoni regulator of G protein signaling 0.0163 0.0574 0.0228
Toxoplasma gondii sodium/hydrogen exchanger NHE2 0.0319 0.155 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0574 0.0574
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.1672 1 1
Schistosoma mansoni z-protein (S1r protein) 0.0163 0.0574 0.0228
Echinococcus multilocularis expressed protein 0.0163 0.0574 0.0228
Trypanosoma cruzi Na/H antiporter-like protein, putative 0.0319 0.155 1
Mycobacterium ulcerans ion antiporter, NhaP 0.0319 0.155 1
Schistosoma mansoni regulator of G protein signaling 0.0163 0.0574 0.0228
Loa Loa (eye worm) sodium/hydrogen exchanger 0.1672 1 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0167 0.0599 0.0599
Mycobacterium ulcerans membrane transporter 0.0319 0.155 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0163 0.0574 0.0574
Brugia malayi hypothetical protein 0.0163 0.0574 0.0563
Echinococcus granulosus Regulator of G protein signaling 20 0.0163 0.0574 0.0228
Echinococcus multilocularis beta adrenergic receptor kinase 0.0167 0.0599 0.0253
Echinococcus multilocularis regulator of G protein signaling 0.0163 0.0574 0.0228
Mycobacterium leprae probable conserved integral membrane transport protein 0.0319 0.155 1
Entamoeba histolytica hypothetical protein 0.0163 0.0574 0.1837
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0222 0.0943 0.4918
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0138 0.0422 0.007
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.0599 0.0253
Brugia malayi PXA domain containing protein 0.0163 0.0574 0.0563
Trypanosoma cruzi sodium/hydrogen exchanger, putative 0.0319 0.155 1
Trypanosoma cruzi sodium/hydrogen exchanger, putative 0.0319 0.155 1
Echinococcus multilocularis sodium:hydrogen exchanger 0.1672 1 1
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0163 0.0574 0.0228
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0222 0.0943 0.0943
Onchocerca volvulus 0.0291 0.1374 0.1057
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0222 0.0943 0.4918
Echinococcus multilocularis axis inhibition protein axin 0.0163 0.0574 0.0228
Toxoplasma gondii proteasome subunit beta type, putative 0.0222 0.0943 0.4918
Plasmodium falciparum sodium/hydrogen exchanger, Na+, H+ antiporter 0.0319 0.155 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0222 0.0943 0.4918
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0177 0.0662 0.0319
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.1672 1 1
Echinococcus granulosus proteasome prosome macropain 0.0222 0.0943 0.061
Brugia malayi hypothetical protein 0.0163 0.0574 0.0563
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.1353 0.8009 0.7936
Loa Loa (eye worm) hypothetical protein 0.0319 0.155 0.155
Plasmodium falciparum proteasome subunit beta type-5 0.0222 0.0943 0.4918
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.1672 1 1
Schistosoma mansoni Slc9a7 protein 0.0319 0.155 0.124
Echinococcus multilocularis proteasome (prosome, macropain) 0.0222 0.0943 0.061
Brugia malayi Furin-like cysteine rich region family protein 0.0206 0.0848 0.0837
Echinococcus multilocularis Regulator of G protein signaling 20 0.0163 0.0574 0.0228
Leishmania major Na/H antiporter-like protein 0.0319 0.155 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0163 0.0574 0.0228
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.1672 1 1
Schistosoma mansoni tyrosine kinase 0.0136 0.041 0.0058
Schistosoma mansoni tyrosine kinase 0.0138 0.0422 0.007
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0574 0.3735
Leishmania major proteasome beta 5 subunit, putative 0.0222 0.0943 0.4918
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.1672 1 1
Loa Loa (eye worm) hypothetical protein 0.1672 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0222 0.0943 0.061
Loa Loa (eye worm) sodium-hydrogen exchanger NHE1 0.0319 0.155 0.155
Loa Loa (eye worm) hypothetical protein 0.0163 0.0574 0.0574
Loa Loa (eye worm) TK/EGFR protein kinase 0.0206 0.0848 0.0848
Echinococcus granulosus mitochondrial sodium:hydrogen exchanger 9B2 0.0319 0.155 0.124
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0163 0.0574 0.0228
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0978 0.5663 0.5658
Mycobacterium tuberculosis Probable conserved integral membrane transport protein YjcE 0.0319 0.155 1
Echinococcus multilocularis insulin receptor 0.0177 0.0662 0.0319
Treponema pallidum ATP-dependent RNA helicase 0.0127 0.0355 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0138 0.0422 0.007
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0222 0.0943 1
Schistosoma mansoni hypothetical protein 0.0319 0.155 0.124
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0574 0.3735
Plasmodium vivax sodium/hydrogen exchanger 1, putative 0.0319 0.155 1
Brugia malayi Regulator of G protein signaling domain containing protein 0.0163 0.0574 0.0563
Echinococcus granulosus axis inhibition protein axin 0.0163 0.0574 0.0228
Brugia malayi regulator of G-protein signaling egl-10 0.0163 0.0574 0.0563
Brugia malayi Proteasome A-type and B-type family protein 0.0222 0.0943 0.0932
Loa Loa (eye worm) PXA domain-containing protein 0.0163 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.1672 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0574 0.3735
Loa Loa (eye worm) hypothetical protein 0.0319 0.155 0.155
Schistosoma mansoni tyrosine kinase 0.0136 0.041 0.0058
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0222 0.0943 0.061
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0459 0.0459
Giardia lamblia Sodium/hydrogen exchanger 3 0.1672 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0574 0.3735
Brugia malayi eukaryotic initiation factor 4A 0.0127 0.0355 0.0343
Echinococcus multilocularis regulator of G protein signaling 3 0.0163 0.0574 0.0228
Brugia malayi Pax transcription factor protein 2 0.0291 0.1374 0.1364
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.114 0.6678 0.6678
Brugia malayi Sodium/hydrogen exchanger 8 0.0319 0.155 0.154
Brugia malayi Regulator of G protein signaling domain containing protein 0.0163 0.0574 0.0563
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.114 0.6678 0.6674
Onchocerca volvulus 0.0319 0.155 0.124
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.1374 0.1374
Echinococcus granulosus sodium:hydrogen exchanger 0.1672 1 1
Mycobacterium tuberculosis Probable conserved integral membrane transport protein 0.0319 0.155 1
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0163 0.0574 0.3735
Schistosoma mansoni tyrosine kinase 0.0138 0.0422 0.007
Schistosoma mansoni regulator of G protein signaling 0.0163 0.0574 0.0228
Loa Loa (eye worm) TK/INSR protein kinase 0.0177 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.0163 0.0574 0.0574
Toxoplasma gondii Na+/H+ exchanger NHE3 0.0319 0.155 1
Loa Loa (eye worm) hypothetical protein 0.1672 1 1
Echinococcus granulosus insulin receptor 0.0177 0.0662 0.0319
Schistosoma mansoni hypothetical protein 0.0319 0.155 0.124
Echinococcus granulosus regulator of G protein signaling 3 0.0163 0.0574 0.0228
Schistosoma mansoni tyrosine kinase 0.0136 0.041 0.0058
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0163 0.0574 0.0228
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.0599 0.0253
Schistosoma mansoni serine/threonine protein kinase 0.114 0.6678 0.6556
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0163 0.0574 0.0228
Echinococcus multilocularis regulator of G protein signaling 3 0.0163 0.0574 0.0228
Echinococcus granulosus sodium:hydrogen exchanger 0.1672 1 1
Brugia malayi hypothetical protein 0.0319 0.155 0.154
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0222 0.0943 0.4918
Echinococcus multilocularis sodium:hydrogen exchanger 0.1672 1 1
Brugia malayi sodium/hydrogen exchanger 3 family protein 0.0319 0.155 0.154
Loa Loa (eye worm) hypothetical protein 0.0163 0.0574 0.0574
Schistosoma mansoni axis inhibition protein axin 0.0163 0.0574 0.0228
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0978 0.5663 0.5503
Schistosoma mansoni sodium/hydrogen exchanger 3 (nhe3) 0.0319 0.155 0.124
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.1672 1 1
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0163 0.0574 0.0228
Echinococcus granulosus expressed protein 0.0163 0.0574 0.0228
Brugia malayi regulator of G-protein signaling rgs-7 0.0163 0.0574 0.0563
Plasmodium vivax proteasome subunit beta type-5, putative 0.0222 0.0943 0.4918
Echinococcus granulosus regulator of G protein signaling 7 0.0163 0.0574 0.0228
Echinococcus granulosus regulator of G protein signaling 3 0.0163 0.0574 0.0228
Loa Loa (eye worm) NHE-3 0.1672 1 1
Leishmania major hypothetical protein, conserved 0.0319 0.155 1
Schistosoma mansoni sodium/hydrogen exchanger 0.1672 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.1672 1 1
Entamoeba histolytica sodium/proton antiporter, putative 0.0319 0.155 1
Schistosoma mansoni axis inhibition protein axin 0.0163 0.0574 0.0228
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.1353 0.8009 0.7936
Echinococcus granulosus beta-adrenergic receptor kinase 0.0167 0.0599 0.0253
Loa Loa (eye worm) RGS-3 protein 0.0163 0.0574 0.0574
Echinococcus granulosus sodium:hydrogen exchanger 7 0.0319 0.155 0.124
Brugia malayi A-kinase anchor protein 10, precursor 0.0163 0.0574 0.0563
Brugia malayi PXA domain containing protein 0.0163 0.0574 0.0563
Loa Loa (eye worm) hypothetical protein 0.0163 0.0574 0.0574
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0574 0.3735
Toxoplasma gondii sodium/hydrogen exchanger 3 protein 0.0319 0.155 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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