Detailed information for compound 609280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.82 | Formula: C27H33N2O8S4+
  • H donors: 2 H acceptors: 6 LogP: 5.07 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)[n+](CCCS(=O)(=O)O)c(s2)/C=C(/C=c/1\sc2c(n1CCCS(=O)(=O)O)cc(cc2)OC)\CC
  • InChi: 1S/C27H32N2O8S4/c1-4-19(15-26-28(11-5-13-40(30,31)32)22-17-20(36-2)7-9-24(22)38-26)16-27-29(12-6-14-41(33,34)35)23-18-21(37-3)8-10-25(23)39-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35)/p+1
  • InChiKey: NLQPALXDJNWIJU-UHFFFAOYSA-O  


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
Onchocerca volvulus 0.0027 0.4263 0.5
Onchocerca volvulus 0.0027 0.4263 0.5
Echinococcus granulosus lamin dm0 0.0027 0.4263 0.4263
Echinococcus granulosus lamin 0.0027 0.4263 0.4263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.4263 0.4263
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0438 0.0438
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 1 1
Echinococcus granulosus intermediate filament protein 0.0027 0.4263 0.4263
Echinococcus multilocularis lamin 0.0027 0.4263 0.4263
Echinococcus multilocularis musashi 0.0027 0.4263 0.4263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.4263 0.4001
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.4263 0.4263
Loa Loa (eye worm) hypothetical protein 0.0027 0.4263 0.4263
Brugia malayi intermediate filament protein 0.0027 0.4263 0.4001
Loa Loa (eye worm) hypothetical protein 0.0027 0.4113 0.4113
Echinococcus multilocularis lamin dm0 0.0027 0.4263 0.4263

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 10.05 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 10.05 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.473 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.473 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.04 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.04 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) = 0.01124 uM NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101
IFI promiscuity index = 0.22727 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Schizont size (functional) = 18.06 um NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium yoelii ChEMBL23 22096101
Plasmodium falciparum ChEMBL23 18579783

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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