Detailed information for compound 912593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.946 | Formula: C22H22ClN3O4S
  • H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1c(nc2n1CCS2)c1ccc(cc1)Cl
  • InChi: 1S/C22H22ClN3O4S/c1-28-17-10-14(11-18(29-2)20(17)30-3)21(27)24-12-16-19(13-4-6-15(23)7-5-13)25-22-26(16)8-9-31-22/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,27)
  • InChiKey: VIFFYRARUYPQDQ-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
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.1643 0.5
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0093 0.8989 1
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0826 0.074
Echinococcus multilocularis heat shock protein 0.0033 0.1643 0.1
Trypanosoma cruzi heat shock protein 85, putative 0.0026 0.0826 0.0919
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0826 0.074
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Plasmodium falciparum heat shock protein 90 0.0033 0.1643 0.1564
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0093 0.8989 1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0093 0.8989 1
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0826 0.074
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0061 0.505 0.4077
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0102 1 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.8989 1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3204 0.2125
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.1643 0.5
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Trichomonas vaginalis heat shock protein, putative 0.0033 0.1643 0.1564
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0032 0.1573 1
Echinococcus granulosus heat shock protein 90 0.0033 0.1643 0.1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0093 0.8989 0.5
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0102 1 1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.3204 0.2125
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0026 0.0826 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3204 0.2125
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0093 0.8989 1
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.1643 0.1827
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0026 0.0826 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.1643 0.1827
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0093 0.8989 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0093 0.8989 1
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.003 0.1287 0.1432
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3204 0.2913
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0102 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0102 1 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0102 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0033 0.1643 0.1827
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0031 0.1396 0.1553
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0102 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3204 0.2913
Giardia lamblia Heat shock protein HSP 90-alpha 0.0033 0.1643 0.089
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3204 0.2913
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0093 0.8989 1
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.3204 0.2125
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3204 0.2913
Trypanosoma cruzi heat shock protein 90, putative 0.0026 0.0826 0.0919
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0061 0.505 0.5174
Trypanosoma cruzi heat shock protein 90, putative 0.0033 0.1643 0.1827
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.1643 0.1827
Leishmania major heat shock protein 83-1 0.0033 0.1643 0.1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.8989 1
Echinococcus granulosus heat shock protein 0.0033 0.1643 0.1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3204 0.2125
Echinococcus multilocularis heat shock protein 90 0.0033 0.1643 0.1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0093 0.8989 1

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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