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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0038 0.0038
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0965 0.5831 1
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 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0028 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0028 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1608 0.9828 0.9828
Echinococcus granulosus snurportin 1 0.0361 0.2071 0.2071
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Brugia malayi RNA, U transporter 1 0.0096 0.0426 1
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0028 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0028 0 0.5
Giardia lamblia Hypothetical protein 0.0965 0.5831 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1608 0.9828 0.9828
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
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0028 0 0.5
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0038 0.0038
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0038 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1608 0.9828 0.9828
Echinococcus granulosus importin subunit beta 1 0.0034 0.0038 0.0038
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0698 0.4169 0.4169
Brugia malayi Importin beta-1 subunit 0.0034 0.0038 0.0902
Schistosoma mansoni 6-phosphofructokinase 0.1636 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Giardia lamblia Hypothetical protein 0.0965 0.5831 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0361 0.2071 0.2071
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0698 0.4169 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0698 0.4169 0.4169
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0028 0 0.5
Onchocerca volvulus 0.1636 1 1
Plasmodium falciparum importin beta, putative 0.0034 0.0038 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0361 0.2071 0.2071
Mycobacterium ulcerans hypothetical protein 0.0965 0.5831 1
Schistosoma mansoni importin beta-1 0.0034 0.0038 0.0038
Echinococcus multilocularis snurportin 1 0.0361 0.2071 0.2071
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0038 0.0038
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1608 0.9828 0.9828
Mycobacterium tuberculosis Conserved protein 0.0028 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0938 0.566 0.566
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0698 0.4169 0.4169
Mycobacterium leprae probable isochorismate synthase EntC 0.0028 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0028 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0028 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0028 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0965 0.5831 1
Loa Loa (eye worm) hypothetical protein 0.1608 0.9828 0.9828
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0038 0.0038
Mycobacterium tuberculosis Conserved hypothetical protein 0.0028 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1636 1 1
Treponema pallidum phosphoglyceromutase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1636 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1636 1 1

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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