Detailed information for compound 221952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.743 | Formula: C32H35N9O4S
  • H donors: 3 H acceptors: 5 LogP: 1.04 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cc(cn1C)NC(=O)c1cc(cn1C)c1csc(n1)c1cccnc1)Nc1cc(n(c1)C)C(=O)NCCN1CCOCC1
  • InChi: 1S/C32H35N9O4S/c1-38-17-22(25-20-46-32(37-25)21-5-4-6-33-16-21)13-26(38)30(43)35-24-15-28(40(3)19-24)31(44)36-23-14-27(39(2)18-23)29(42)34-7-8-41-9-11-45-12-10-41/h4-6,13-20H,7-12H2,1-3H3,(H,34,42)(H,35,43)(H,36,44)
  • InChiKey: GGJUVEWOHIKZRU-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0008
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0025 0.0768 0.1111
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0025 0.0768 0.1111
Entamoeba histolytica multidrug resistance protein, putative 0.0015 0.0064 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0015 0.0064 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0034 0.1413 0.1933
Brugia malayi Cyclic-nucleotide gated cation channel 0.0025 0.0768 0.1111
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0025 0.0768 0.1111
Loa Loa (eye worm) hypothetical protein 0.0034 0.1413 0.1365
Entamoeba histolytica ABC transporter, putative 0.0015 0.0064 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0034 0.1413 0.1933
Schistosoma mansoni 60S ribosomal protein L21 0.0021 0.0486 0.0604
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0095 0.5625 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0015 0.0064 0.0008
Loa Loa (eye worm) hypothetical protein 0.0025 0.0768 0.0716
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0034 0.1413 0.2129
Loa Loa (eye worm) hypothetical protein 0.0093 0.5473 0.5448
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0064 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0015 0.0064 0.5
Giardia lamblia ABC transporter, putative 0.0015 0.0064 1
Entamoeba histolytica hypothetical protein 0.0015 0.0064 0.5
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0025 0.0768 0.1111
Schistosoma mansoni voltage-gated potassium channel 0.0116 0.7046 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0095 0.5625 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0015 0.0064 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0025 0.0768 0.1009
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0025 0.0768 0.1111
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0015 0.0064 0.5
Echinococcus multilocularis sodium channel protein 0.0077 0.4382 0.6814
Echinococcus multilocularis hyperpolarization activated cyclic 0.0025 0.0768 0.1111
Schistosoma mansoni voltage-gated potassium channel 0.0025 0.0768 0.1009
Trypanosoma brucei multidrug resistance protein E 0.0015 0.0064 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0025 0.0768 0.0716
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0014 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0064 0.5
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0025 0.0768 0.1111
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0034 0.1413 0.2129
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0025 0.0768 0.1009
Echinococcus multilocularis hyperpolarization activated cyclic 0.0025 0.0768 0.1111
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0025 0.0768 0.1009
Schistosoma mansoni voltage-gated potassium channel 0.0116 0.7046 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0025 0.0768 0.1009
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0008
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0025 0.0768 0.1111
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0064 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0107 0.6401 1
Echinococcus granulosus sodium channel protein 0.0077 0.4382 0.6814
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0077 0.4382 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0025 0.0768 0.1009
Trypanosoma brucei p-glycoprotein 0.0015 0.0064 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0107 0.6401 1
Toxoplasma gondii hypothetical protein 0.0159 1 1
Giardia lamblia MRP-like ABC transporter 0.0015 0.0064 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0159 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0025 0.0768 0.1111
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0015 0.0064 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0486 0.0604
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0077 0.4382 0.6814
Entamoeba histolytica ATP-binding cassette protein, putative 0.0015 0.0064 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0034 0.1413 0.2129
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0107 0.6401 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0015 0.0064 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0107 0.6401 0.638
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0025 0.0768 0.0716
Echinococcus granulosus voltage gated potassium channel 0.0034 0.1413 0.2129
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0034 0.1413 0.2129
Echinococcus granulosus hyperpolarization activated cyclic 0.0025 0.0768 0.1111
Giardia lamblia Multidrug resistance-associated protein 1 0.0015 0.0064 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 2 ug ml-1 In vitro antimicrobial activity against penicillin-intermediate S. pneumoniae 49619 ChEMBL. 12930152
MIC (functional) > 32 ug ml-1 In vitro antimicrobial activity against methicillin resistant S. aureus 27660 ChEMBL. 12930152
MIC (functional) > 32 ug ml-1 In vitro antimicrobial activity against vancomycin-susceptible E. faecalis 29212 ChEMBL. 12930152

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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