Detailed information for compound 624824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.49 | Formula: C21H23N3O4S
  • H donors: 3 H acceptors: 5 LogP: 3.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nc(O)c2c(n1)N=C1C(=C(O)CCC1)C2c1ccc(c(c1)OC)O
  • InChi: 1S/C21H23N3O4S/c1-3-9-29-21-23-19-18(20(27)24-21)16(11-7-8-13(25)15(10-11)28-2)17-12(22-19)5-4-6-14(17)26/h7-8,10,16,25-26H,3-6,9H2,1-2H3,(H,23,24,27)
  • InChiKey: OPPBAEWHVBMQFW-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 Carboxylesterase family protein 0.0023 0.1011 0.1221
Loa Loa (eye worm) carboxylesterase 0.0023 0.1011 0.1221
Schistosoma mansoni ferritin light chain 0.0008 0.0056 0.0056
Onchocerca volvulus 0.0023 0.1011 1
Brugia malayi Carboxylesterase family protein 0.0139 0.8286 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.8286 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.1011 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0009 0.0102 0.0477
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.1011 0.1011
Echinococcus multilocularis expressed protein 0.0008 0.0056 0.0056
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.1011 0.1011
Brugia malayi Carboxylesterase family protein 0.0139 0.8286 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.1011 1
Brugia malayi Carboxylesterase family protein 0.0023 0.1011 0.1221
Brugia malayi Carboxylesterase family protein 0.0023 0.1011 0.1221
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.1011 0.1011
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0056 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Onchocerca volvulus 0.0023 0.1011 1
Brugia malayi Cytochrome P450 family protein 0.0009 0.0102 0.0123
Echinococcus granulosus acetylcholinesterase 0.0139 0.8286 0.8286
Echinococcus granulosus expressed protein 0.0008 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0056 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0009 0.0102 0.0123
Schistosoma mansoni apoferritin-2 0.0008 0.0056 0.0056
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.1011 0.1011
Brugia malayi Cytochrome P450 family protein 0.0009 0.0102 0.0123
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Loa Loa (eye worm) acetylcholinesterase 1 0.0139 0.8286 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.1011 1
Echinococcus multilocularis acetylcholinesterase 0.0139 0.8286 0.8286
Brugia malayi hypothetical protein 0.0023 0.1011 0.1221
Brugia malayi Carboxylesterase family protein 0.0023 0.1011 0.1221
Loa Loa (eye worm) hypothetical protein 0.0139 0.8286 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.1011 0.1011
Schistosoma mansoni ferritin 0.0008 0.0056 0.0056
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.1011 0.1011
Echinococcus multilocularis geminin 0.0166 1 1
Onchocerca volvulus 0.0023 0.1011 1
Loa Loa (eye worm) carboxylesterase 0.0023 0.1011 0.1221
Echinococcus granulosus acetylcholinesterase 0.0139 0.8286 0.8286
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.1011 0.1011
Trypanosoma brucei cytochrome P450, putative 0.0009 0.0102 0.5
Loa Loa (eye worm) carboxylesterase 0.0139 0.8286 1
Schistosoma mansoni ferritin light chain 0.0008 0.0056 0.0056
Echinococcus granulosus neuroligin 0.0023 0.1011 0.1011
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0056 0.5
Echinococcus granulosus carboxylesterase 5A 0.0139 0.8286 0.8286
Loa Loa (eye worm) CYP4Cod1 0.0009 0.0102 0.0123
Onchocerca volvulus 0.0023 0.1011 1
Trypanosoma cruzi cytochrome P450, putative 0.0009 0.0102 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.1011 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.1011 1
Schistosoma mansoni apoferritin-2 0.0008 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Schistosoma mansoni ferritin 0.0008 0.0056 0.0056
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.1011 1
Echinococcus multilocularis ferritin 0.0008 0.0056 0.0056
Echinococcus multilocularis carboxylesterase 5A 0.0139 0.8286 0.8286
Leishmania major cytochrome p450-like protein 0.0009 0.0102 0.5
Schistosoma mansoni ferritin 0.0008 0.0056 0.0056
Schistosoma mansoni acetylcholinesterase 0.0023 0.1011 0.1011
Schistosoma mansoni hypothetical protein 0.0166 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0009 0.0102 0.0123
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.8286 0.8286
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.1011 0.1011
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Echinococcus multilocularis neuroligin 0.0023 0.1011 0.1011
Schistosoma mansoni ferritin 0.0008 0.0056 0.0056
Onchocerca volvulus 0.0023 0.1011 1
Trypanosoma cruzi cytochrome P450, putative 0.0009 0.0102 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.1011 0.1011
Loa Loa (eye worm) hypothetical protein 0.0023 0.1011 0.1221
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.1011 0.1011
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.1011 0.1011
Echinococcus multilocularis acetylcholinesterase 0.0139 0.8286 0.8286
Echinococcus granulosus ferritin 0.0008 0.0056 0.0056
Schistosoma mansoni gliotactin 0.0023 0.1011 0.1011

Activities

No activities found for this compound.

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

No literature references available for this target.

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