Detailed information for compound 426217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.559 | Formula: C20H24N4O4S2
  • H donors: 2 H acceptors: 4 LogP: 0.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1c2sc(cn2c[n+]1[C@@H]1CNCC1)C1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
  • InChi: 1S/C20H24N4O4S2/c1-9-13(16(20(27)28)24-15(9)14(10(2)25)17(24)26)12-7-22-8-23(11-4-5-21-6-11)19(29-3)18(22)30-12/h7-11,14-15,21,25H,4-6H2,1-3H3/t9-,10+,11-,14+,15+/m0/s1
  • InChiKey: NIAIBVHRTURHDX-GLRJYAJPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis ABC transporter, putative 0.0073 0.1728 0.1728
Leishmania major eukaryotic initiation factor 4a, putative 0.0179 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0179 1 1
Trichomonas vaginalis ABC transporter, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0073 0.1728 0.1728
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0073 0.1728 0.1728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis ABC transporter, putative 0.0073 0.1728 0.1728
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0179 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Plasmodium vivax RNA helicase-1, putative 0.0179 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0179 1 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0073 0.1728 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis taga, putative 0.0073 0.1728 0.1728
Echinococcus granulosus multidrug resistance protein 1 0.0073 0.1728 0.1728
Leishmania major eukaryotic initiation factor 4a, putative 0.0179 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0179 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0179 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0073 0.1728 0.1728
Loa Loa (eye worm) hypothetical protein 0.0073 0.1728 0.0075
Echinococcus granulosus multidrug resistance protein 1 0.0073 0.1728 0.1728
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis ABC transporter, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0073 0.1728 0.1728
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0073 0.1728 0.1728
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0073 0.1728 0.1728
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0179 1 1
Trichomonas vaginalis abcb9, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Plasmodium falciparum eukaryotic initiation factor 4A 0.0179 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0073 0.1728 0.1728
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0073 0.1728 0.1728
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0179 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0179 1 0.5
Trichomonas vaginalis abcb9, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0179 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0179 1 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0072 0.1666 0.1666
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0179 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0073 0.1728 0.1728
Echinococcus multilocularis ATP binding cassette sub family B 0.0072 0.1666 0.1666
Loa Loa (eye worm) multidrug resistance protein 3 0.0073 0.1728 0.0075
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0073 0.1728 0.0075
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0179 1 1
Trichomonas vaginalis abcb9, putative 0.0073 0.1728 0.1728
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0073 0.1728 0.1728
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0179 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0073 0.1728 0.1728
Echinococcus granulosus multidrug resistance protein 1 0.0073 0.1728 0.1728
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0073 0.1728 0.1728
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0073 0.1728 0.1728
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0179 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0179 1 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0073 0.1728 0.1728
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0179 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0179 1 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0179 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1728 0.0075
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728
Echinococcus multilocularis multidrug resistance protein 1 0.0073 0.1728 0.1728
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0073 0.1728 0.1728

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) < 0.006 ug ml-1 Antibacterial activity against Staphylococcus aureus 209P JC1 ChEMBL. 17681767
MIC (functional) = 0.78 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus M126 ChEMBL. 17681767
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against carbapenum-resistant Staphylococcus aureus M126 HR ChEMBL. 17681767
MLD (ADMET) = 500 mg kg-1 Acute toxicity in iv dosed ICR mouse assessed as mortality after 24 hrs ChEMBL. 17681767
MLD (ADMET) = 500 mg kg-1 Acute toxicity in iv dosed ICR mouse assessed as mortality after 24 hrs ChEMBL. 17681767

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.