Detailed information for compound 1830655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.613 | Formula: C27H28N6O5S
  • H donors: 5 H acceptors: 5 LogP: 0.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CS(=O)(=O)O.O=C(c1ccc(cc1)NC(=O)c1ccc(cc1)C1=NCCN1)Nc1ccc(cc1)C1=NCCN1
  • InChi: 1S/C26H24N6O2.CH4O3S/c33-25(19-3-1-17(2-4-19)23-27-13-14-28-23)32-22-11-7-20(8-12-22)26(34)31-21-9-5-18(6-10-21)24-29-15-16-30-24;1-5(2,3)4/h1-12H,13-16H2,(H,27,28)(H,29,30)(H,31,34)(H,32,33);1H3,(H,2,3,4)
  • InChiKey: GETQIUWWCYGUPY-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
Brugia malayi hypothetical protein 0.0121 0.0431 0.0421
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Echinococcus multilocularis para nitrobenzyl esterase 0.0121 0.0431 0.0421
Brugia malayi Carboxylesterase family protein 0.0121 0.0431 0.0421
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0121 0.0431 0.0421
Schistosoma mansoni BC026374 protein (S09 family) 0.0121 0.0431 0.0421
Echinococcus granulosus acetylcholinesterase 0.0718 1 1
Brugia malayi Carboxylesterase family protein 0.0121 0.0431 0.0421
Echinococcus multilocularis acetylcholinesterase 0.0718 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Loa Loa (eye worm) carboxylesterase 0.0121 0.0431 0.0421
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0121 0.0431 0.0421
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Onchocerca volvulus 0.0121 0.0431 1
Onchocerca volvulus 0.0121 0.0431 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Mycobacterium ulcerans carboxylesterase, LipT 0.0121 0.0431 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0121 0.0431 0.5
Onchocerca volvulus 0.0121 0.0431 1
Echinococcus granulosus neuroligin 0.0121 0.0431 0.0421
Echinococcus multilocularis BC026374 protein (S09 family) 0.0121 0.0431 0.0421
Loa Loa (eye worm) acetylcholinesterase 1 0.0718 1 1
Loa Loa (eye worm) carboxylesterase 0.0121 0.0431 0.0421
Echinococcus granulosus hypothetical protein 0.0294 0.3208 0.3201
Schistosoma mansoni hypothetical protein 0.0231 0.2198 0.219
Onchocerca volvulus 0.0121 0.0431 1
Echinococcus multilocularis acetylcholinesterase 0.0718 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0121 0.0431 0.0421
Schistosoma mansoni gliotactin 0.0121 0.0431 0.0421
Schistosoma mansoni neuroligin 3 (S09 family) 0.0121 0.0431 0.0421
Echinococcus multilocularis neuroligin 0.0121 0.0431 0.0421
Brugia malayi Carboxylesterase family protein 0.0121 0.0431 0.0421
Schistosoma mansoni acetylcholinesterase 0.0121 0.0431 0.0421
Mycobacterium tuberculosis Carboxylesterase LipT 0.0121 0.0431 0.5
Echinococcus granulosus carboxylesterase 5A 0.0718 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Brugia malayi Carboxylesterase family protein 0.0121 0.0431 0.0421
Echinococcus granulosus para nitrobenzyl esterase 0.0121 0.0431 0.0421
Echinococcus granulosus BC026374 protein S09 family 0.0121 0.0431 0.0421
Trichomonas vaginalis spcc417.12 protein, putative 0.0121 0.0431 0.5
Onchocerca volvulus 0.0121 0.0431 1
Echinococcus multilocularis carboxylesterase 5A 0.0718 1 1
Echinococcus granulosus acetylcholinesterase 0.0718 1 1
Loa Loa (eye worm) hypothetical protein 0.0718 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0121 0.0431 0.5
Loa Loa (eye worm) hypothetical protein 0.0718 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0121 0.0431 0.5
Brugia malayi Carboxylesterase family protein 0.0718 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0431 0.0421
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0718 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0121 0.0431 0.0421
Loa Loa (eye worm) carboxylesterase 0.0718 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0121 0.0431 0.0421

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antitrypanosomal activity against Trypanosoma brucei rhodesiense infected in mouse assessed as survival more than 60 days without parasitemia relapse at 50 mg/kg, ip administered on day 3 to 6 ChEMBL. 24398295
Activity (ADMET) Toxicity in mouse infected with Trypanosoma brucei rhodesiense at 50 mg/kg, ip measured after day 3 ChEMBL. 24398295
Activity (functional) = 100 % Antitrypanosomal activity against Trypanosoma brucei rhodesiense infected in mouse assessed as cure rate at 40 mg/kg, ip administered on day 1 to 3 relative to control ChEMBL. 24398295
IC50 (functional) = 11 nM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assessed as parasite growth inhibition after 70 hrs by Alamar blue assay ChEMBL. 24398295
MSD (functional) > 60 day Antitrypanosomal activity against Trypanosoma brucei rhodesiense infected in mouse assessed as mean survival days at 50 mg/kg, ip administered on day 3 to 6 (Rvb = 6 to 10 days) ChEMBL. 24398295

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 24398295

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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