Detailed information for compound 912933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.587 | Formula: C24H32N2O4S
  • H donors: 1 H acceptors: 3 LogP: 4.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1c2ccc(cc2OCC(C1=O)(C)C)NS(=O)(=O)c1c(C)c(C)cc(c1C)C
  • InChi: 1S/C24H32N2O4S/c1-8-11-26-20-10-9-19(13-21(20)30-14-24(6,7)23(26)27)25-31(28,29)22-17(4)15(2)12-16(3)18(22)5/h9-10,12-13,25H,8,11,14H2,1-7H3
  • InChiKey: JMYRXSBTDJPFAT-UHFFFAOYSA-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
Plasmodium falciparum ataxin-2 like protein, putative 0.0104 0.1369 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0047 0.0398 0.0898
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0409 0.6546 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0591 0.9637 0.9637
Schistosoma mansoni hypothetical protein 0.0047 0.0398 0.0293
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0742 0.4677
Leishmania major hypothetical protein, conserved 0.0182 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1227 0.1227
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0742 0.1527
Loa Loa (eye worm) hypothetical protein 0.0104 0.1369 0.1369
Loa Loa (eye worm) RNA binding protein 0.0067 0.0742 0.0742
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0095 0.1227 0.1227
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0182 0.27 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0591 0.9637 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0079 0.0947 0.6928
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0742 0.1527
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0591 0.9637 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0104 0.1369 0.2409
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0079 0.0947 0.6928
Schistosoma mansoni hypothetical protein 0.0206 0.3105 1
Leishmania major hypothetical protein, conserved 0.0104 0.1369 0.2409
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0095 0.1227 1
Brugia malayi MH2 domain containing protein 0.0042 0.0316 0.0316
Brugia malayi isocitrate dehydrogenase 0.0079 0.0947 0.0947
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0591 0.9637 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0302 0.4723 0.4723
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0095 0.1227 1
Echinococcus multilocularis GPCR, family 2 0.0095 0.1227 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0079 0.0947 0.6928
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0591 0.9637 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0047 0.0398 0.0898
Plasmodium falciparum ataxin-2 like protein, putative 0.0104 0.1369 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0079 0.0947 0.2262
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0742 0.1527
Brugia malayi hypothetical protein 0.0067 0.0745 0.0745
Echinococcus granulosus GPCR family 2 0.0095 0.1227 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0316 0.0316
Plasmodium vivax ataxin-2 like protein, putative 0.0104 0.1369 1
Brugia malayi RNA binding protein 0.0067 0.0742 0.0742
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0302 0.4723 0.4723
Brugia malayi N-terminal motif family protein 0.0179 0.2647 0.2647
Loa Loa (eye worm) MH2 domain-containing protein 0.0613 1 1
Echinococcus granulosus tar DNA binding protein 0.0067 0.0742 0.4677
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0742 0.1527
Schistosoma mansoni hypothetical protein 0.0095 0.1227 0.3265
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0742 0.0742
Trypanosoma cruzi PAB1-binding protein , putative 0.0104 0.1369 0.2409
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0591 0.9637 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0591 0.9637 0.9637
Schistosoma mansoni hypothetical protein 0.0095 0.1227 0.3265
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0742 0.0742
Brugia malayi latrophilin 2 splice variant baaae 0.0206 0.3105 0.3105
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0591 0.9637 1
Loa Loa (eye worm) transcription factor SMAD2 0.0613 1 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0316 0.0316
Brugia malayi Latrophilin receptor protein 2 0.0095 0.1227 0.1227
Schistosoma mansoni hypothetical protein 0.0095 0.1227 0.3265
Brugia malayi TAR-binding protein 0.0067 0.0742 0.0742
Brugia malayi hypothetical protein 0.0104 0.1369 0.1369
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0742 0.1527
Onchocerca volvulus 0.0591 0.9637 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0104 0.1369 0.2409
Trypanosoma cruzi hypothetical protein, conserved 0.0182 0.27 1
Loa Loa (eye worm) Smad1 0.0042 0.0316 0.0316
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0095 0.1227 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0591 0.9637 1
Brugia malayi MH1 domain containing protein 0.0042 0.0316 0.0316
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0591 0.9637 0.5
Brugia malayi MH2 domain containing protein 0.0042 0.0316 0.0316
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0079 0.0947 0.6928
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0095 0.1227 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0079 0.0947 0.6928
Loa Loa (eye worm) isocitrate dehydrogenase 0.0079 0.0947 0.0947
Echinococcus multilocularis isocitrate dehydrogenase 0.0079 0.0947 0.6928
Loa Loa (eye worm) hypothetical protein 0.0302 0.4723 0.4723
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0302 0.4723 0.4723
Schistosoma mansoni hypothetical protein 0.0095 0.1227 0.3265
Loa Loa (eye worm) hypothetical protein 0.0206 0.3105 0.3105
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0742 0.0742
Trypanosoma cruzi hypothetical protein, conserved 0.0182 0.27 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0591 0.9637 0.5
Brugia malayi MH1 domain containing protein 0.0042 0.0316 0.0316
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0591 0.9637 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0095 0.1227 0.1227
Toxoplasma gondii LsmAD domain-containing protein 0.0104 0.1369 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.2647 0.2647
Brugia malayi Isocitrate dehydrogenase 0.0079 0.0947 0.0947
Brugia malayi Smad1 0.0042 0.0316 0.0316

Activities

Activity type Activity value Assay description Source Reference
(functional) > 13.338 ug/ml In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Schistosoma mansoni Puerto Rican adult worms WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Onchocerca ochengi adult worms WHO/TDR. No reference
% motility reduction (functional) = 100 % Motility reduction assay in Onchocerca ochengi microfilariae WHO/TDR. No reference
IC50 (functional) = 3.551 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) 3.551 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 (functional) = 4.267 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 (functional) 4.267 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
IC50 (functional) > 13.338 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) > 13.338 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 > 13.338 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
IC50 (functional) > 13.338 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
IC50 (functional) > 13.338 ug/ml WHO-TDR: Malaria ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Schistosomiasis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania infantum ChEMBL23
Homo sapiens ChEMBL23
Trypanosoma brucei gambiense
Trypanosoma cruzi ChEMBL23
Plasmodium falciparum

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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