Detailed information for compound 1790663

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.694 | Formula: C31H35N3O2S
  • H donors: 1 H acceptors: 1 LogP: 6.92 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: C1CCN(CC1)CCOc1ccc(cc1)COc1ccc(cc1)C(C1CC1)Sc1nc2c([nH]1)cccc2
  • InChi: 1S/C31H35N3O2S/c1-4-18-34(19-5-1)20-21-35-26-14-8-23(9-15-26)22-36-27-16-12-25(13-17-27)30(24-10-11-24)37-31-32-28-6-2-3-7-29(28)33-31/h2-3,6-9,12-17,24,30H,1,4-5,10-11,18-22H2,(H,32,33)
  • InChiKey: PANZHNDUZIZCQS-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
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0028 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0965 0.5831 1
Schistosoma mansoni 6-phosphofructokinase 0.1636 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Echinococcus granulosus snurportin 1 0.0361 0.2071 0.2071
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0028 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0028 0 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0361 0.2071 0.2071
Trichomonas vaginalis conserved hypothetical protein 0.0028 0 0.5
Brugia malayi Importin beta-1 subunit 0.0034 0.0038 0.0902
Giardia lamblia Hypothetical protein 0.0965 0.5831 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0028 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1636 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0965 0.5831 1
Treponema pallidum phosphoglyceromutase 0.0028 0 0.5
Echinococcus granulosus importin subunit beta 1 0.0034 0.0038 0.0038
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1608 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.0034 0.0038 0.0038
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1608 0.9828 0.9828
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0698 0.4169 0.4169
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0698 0.4169 0.4169
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0028 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0028 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0028 0 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0038 1
Brugia malayi RNA, U transporter 1 0.0096 0.0426 1
Loa Loa (eye worm) hypothetical protein 0.1608 0.9828 0.9828
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0698 0.4169 0.4169
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0038 0.0038
Mycobacterium leprae probable isochorismate synthase EntC 0.0028 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1608 0.9828 0.9828
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1608 0.9828 0.9828
Echinococcus multilocularis snurportin 1 0.0361 0.2071 0.2071
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0028 0 0.5
Plasmodium falciparum importin beta, putative 0.0034 0.0038 1
Giardia lamblia Hypothetical protein 0.0965 0.5831 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0038 0.0038
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0361 0.2071 0.2071
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0698 0.4169 0.4169
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1636 1 1
Loa Loa (eye worm) hypothetical protein 0.0938 0.566 0.566
Plasmodium vivax importin-beta 2, putative 0.0034 0.0038 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0028 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0028 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0028 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0028 0 0.5
Onchocerca volvulus 0.1636 1 1
Mycobacterium tuberculosis Conserved protein 0.0028 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0965 0.5831 1
Schistosoma mansoni importin beta-1 0.0034 0.0038 0.0038
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 50 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 24 hrs by agar microdilution method ChEMBL. 24900592

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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