Detailed information for compound 110379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.681 | Formula: C25H36O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(C(CS)O)O.C#CC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C1CCC2=O)C
  • InChi: 1S/C21H26O2.C4H10O2S2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21;5-3(1-7)4(6)2-8/h1,13,16-18H,4-12H2,2H3;3-8H,1-2H2/t16?,17?,18?,20-,21-;/m0./s1
  • InChiKey: POBJMAYCKSQTCE-NGGMCGSRSA-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
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.1011 0.3588
Brugia malayi Carboxylesterase family protein 0.0131 0.2775 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0022 0.0024 1
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.1011 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0131 0.2775 1
Echinococcus multilocularis acetylcholinesterase 0.0131 0.2775 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0022 0.0024 0.0085
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0022 0.0024 0.0085
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0 0.5
Trypanosoma brucei trypanothione reductase 0.0061 0.1011 1
Brugia malayi glutathione reductase 0.0061 0.1011 0.3642
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.1011 0.3642
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0131 0.2775 0.2775
Mycobacterium tuberculosis Carboxylesterase LipT 0.0022 0.0024 0.0233
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0024 0.0233
Loa Loa (eye worm) hypothetical protein 0.0131 0.2775 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0022 0.0024 1
Onchocerca volvulus 0.0022 0.0024 0.5
Brugia malayi hypothetical protein 0.0022 0.0024 0.0085
Treponema pallidum NADH oxidase 0.0021 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0022 0.0024 0.0024
Echinococcus granulosus para nitrobenzyl esterase 0.0022 0.0024 0.0085
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.1011 0.3642
Brugia malayi Carboxylesterase family protein 0.0022 0.0024 0.0085
Onchocerca volvulus 0.0022 0.0024 0.5
Loa Loa (eye worm) glutathione reductase 0.0061 0.1011 0.3588
Plasmodium falciparum thioredoxin reductase 0.0061 0.1011 1
Loa Loa (eye worm) carboxylesterase 0.0131 0.2775 1
Brugia malayi Thioredoxin reductase 0.0061 0.1011 0.3642
Echinococcus multilocularis acetylcholinesterase 0.0131 0.2775 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0024 0.0024
Plasmodium falciparum glutathione reductase 0.0061 0.1011 1
Leishmania major trypanothione reductase 0.0061 0.1011 1
Schistosoma mansoni gliotactin 0.0022 0.0024 0.0024
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0024 0.0024
Echinococcus granulosus acetylcholinesterase 0.0131 0.2775 1
Brugia malayi Carboxylesterase family protein 0.0022 0.0024 0.0085
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.1011 1
Echinococcus granulosus BC026374 protein S09 family 0.0022 0.0024 0.0085
Echinococcus multilocularis carboxylesterase 5A 0.0131 0.2775 1
Onchocerca volvulus 0.0022 0.0024 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0022 0.0024 1
Brugia malayi Carboxylesterase family protein 0.0022 0.0024 0.0085
Echinococcus multilocularis neuroligin 0.0022 0.0024 0.0085
Echinococcus granulosus neuroligin 0.0022 0.0024 0.0085
Schistosoma mansoni acetylcholinesterase 0.0022 0.0024 0.0024
Plasmodium vivax glutathione reductase, putative 0.0061 0.1011 1
Brugia malayi Carboxylesterase family protein 0.0131 0.2775 1
Toxoplasma gondii thioredoxin reductase 0.0061 0.1011 1
Onchocerca volvulus 0.0022 0.0024 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0022 0.0024 0.0085
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0024 0.0233
Onchocerca volvulus 0.0022 0.0024 0.5
Echinococcus granulosus carboxylesterase 5A 0.0131 0.2775 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0022 0.0024 0.0024
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.1011 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0024 0.0024
Echinococcus multilocularis para nitrobenzyl esterase 0.0022 0.0024 0.0085
Echinococcus granulosus acetylcholinesterase 0.0131 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.2775 1
Brugia malayi Carboxylesterase family protein 0.0022 0.0024 0.0085

Activities

Activity type Activity value Assay description Source Reference
Activity remaning (binding) = 63 % Dithiothreitol (10 nM) reactivation of human placental aromatase following 1.0 uM inactivation for 10 minutes ChEMBL. 2909733
Activity remaning (binding) = 63 % Dithiothreitol (10 nM) reactivation of human placental aromatase following 1.0 uM inactivation for 10 minutes ChEMBL. 2909733

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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