Detailed information for compound 1790402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 629.701 | Formula: C33H32FN5O5S
  • H donors: 2 H acceptors: 4 LogP: 4.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)N1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)NN1C(=O)CSC1c1ccc(cc1)O
  • InChi: 1S/C33H32FN5O5S/c1-44-24-10-6-21(7-11-24)36-12-14-37(15-13-36)29-17-28-25(16-27(29)34)31(42)26(18-38(28)22-4-5-22)32(43)35-39-30(41)19-45-33(39)20-2-8-23(40)9-3-20/h2-3,6-11,16-18,22,33,40H,4-5,12-15,19H2,1H3,(H,35,43)
  • InChiKey: OOVVHTDTSIWDIL-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
Plasmodium vivax phosphoglucomutase-2, putative 0.0072 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0072 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2455 0.566 0.566
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.0087 0.2916
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0005 0.0166
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4282 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1827 0.4169 0.4169
Mycobacterium leprae conserved hypothetical protein 0.0072 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0087 0.0087
Schistosoma mansoni hypothetical protein 0.0074 0.0005 0.0005
Giardia lamblia Hypothetical protein 0.2527 0.5831 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.0087 0.0087
Schistosoma mansoni 6-phosphofructokinase 0.4282 1 1
Mycobacterium leprae conserved hypothetical protein 0.0072 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0072 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0072 0 0.5
Giardia lamblia Hypothetical protein 0.2527 0.5831 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0197 0.0297 0.0297
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2527 0.5831 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4282 1 1
Plasmodium vivax phosphoglycerate mutase, putative 0.0072 0 0.5
Onchocerca volvulus 0.0225 0.0362 0.0362
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0072 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4282 1 1
Loa Loa (eye worm) hypothetical protein 0.421 0.9828 0.9828
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1827 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0072 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0225 0.0362 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1827 0.4169 0.4169
Echinococcus granulosus geminin 0.0741 0.1588 0.1588
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.421 0.9828 0.9828
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.0366 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0005 0.0005
Plasmodium falciparum phosphoglucomutase-2 0.0072 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.421 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0072 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0072 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.421 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4282 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0072 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2527 0.5831 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.0087 0.2916
Schistosoma mansoni hypothetical protein 0.0741 0.1588 0.1588
Toxoplasma gondii phosphoglycerate mutase 0.0072 0 0.5
Echinococcus multilocularis geminin 0.0741 0.1588 0.1588
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.421 0.9828 0.9828
Schistosoma mansoni hypothetical protein 0.0741 0.1588 0.1588
Mycobacterium leprae conserved hypothetical protein 0.0072 0 0.5
Mycobacterium ulcerans hypothetical protein 0.2527 0.5831 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0072 0 0.5
Treponema pallidum phosphoglyceromutase 0.0072 0 0.5
Onchocerca volvulus 0.4282 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1827 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4282 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1846 0.4212 0.4212
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4282 1 1
Brugia malayi Pre-SET motif family protein 0.0197 0.0297 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 500 ug ml-1 Antibacterial activity against Escherichia coli by broth dilution method ChEMBL. No reference
MIC (functional) = 1000 ug ml-1 Antifungal activity against Candida albicans by broth dilution method ChEMBL. No reference

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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