Detailed information for compound 47151

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.606 | Formula: C28H35N5O8
  • H donors: 7 H acceptors: 8 LogP: 0.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(Nc1cc(N(C)C)c2c(c1O)C(=C1C(C2)CC2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CNC1CC1
  • InChi: 1S/C28H35N5O8/c1-32(2)16-9-15(31-17(34)10-30-12-5-6-12)22(35)19-13(16)7-11-8-14-21(33(3)4)24(37)20(27(29)40)26(39)28(14,41)25(38)18(11)23(19)36/h9,11-12,14,21,30,35-36,39,41H,5-8,10H2,1-4H3,(H2,29,40)(H,31,34)/t11?,14?,21-,28-/m0/s1
  • InChiKey: WIMBSAIUYIZDOM-YTWJLFPSSA-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
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0384 0.0161 0.0193
Schistosoma mansoni dihydrofolate reductase 0.5492 0.4866 0.605
Onchocerca volvulus 0.8937 0.8039 1
Onchocerca volvulus 0.0306 0.0089 0.0104
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0216 0.0006 0.5
Echinococcus multilocularis thymidylate synthase 0.8937 0.8039 1
Loa Loa (eye worm) dihydrofolate reductase 0.5492 0.4866 0.605
Chlamydia trachomatis dihydrofolate reductase 0.5492 0.4866 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.8937 0.8039 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0216 0.0006 0.0006
Echinococcus granulosus thymidylate synthase 0.8937 0.8039 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.1066 1 1
Echinococcus multilocularis dihydrofolate reductase 0.5492 0.4866 0.605
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.1066 1 1
Mycobacterium ulcerans thymidylate synthase 0.8937 0.8039 1
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0384 0.0161 0.0193
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.1066 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.5492 0.4866 0.605
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0254 0.0041 0.0044
Onchocerca volvulus 0.0384 0.0161 0.0193
Brugia malayi Dihydrofolate reductase 0.5492 0.4866 0.605
Leishmania major folylpolyglutamate synthetase 0.0216 0.0006 0.0003
Loa Loa (eye worm) thymidylate synthase 0.8937 0.8039 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1742 0.1411 0.175
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.1066 1 1
Trichomonas vaginalis conserved hypothetical protein 0.4251 0.3723 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1742 0.1411 1
Brugia malayi thymidylate synthase 0.8937 0.8039 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.4251 0.3723 0.3719
Brugia malayi dihydrofolate reductase family protein 0.5492 0.4866 0.605
Mycobacterium tuberculosis Hypothetical protein 0.4251 0.3723 0.4627
Echinococcus granulosus dihydrofolate reductase 0.5492 0.4866 0.605
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.1066 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.5492 0.4866 0.605
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0384 0.0161 0.0193
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1742 0.1411 0.175
Brugia malayi hypothetical protein 0.4251 0.3723 0.4627
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.8937 0.8039 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.8937 0.8039 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.5492 0.4866 0.605

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug mg-1 In vitro antibacterial activity against Staphylococcus aureus Smith sensitive ChEMBL. 10360756
MIC (functional) = 0.25 ug mg-1 In vitro antibacterial activity against Enterococcus ATCC 29212 ChEMBL. 10360756
MIC (functional) = 0.5 ug mg-1 In vitro antibacterial activity against Staphylococcus aureus UBMS 90-1 Tet M ChEMBL. 10360756
MIC (functional) = 0.5 ug mg-1 In vitro antibacterial activity against Staphylococcus aureus UBMS 90-3 sensitive ChEMBL. 10360756
MIC (functional) = 2 ug mg-1 In vitro antibacterial activity against Escherichia coli J3272 Tet D ChEMBL. 10360756
MIC (functional) = 2 ug mg-1 In vitro antibacterial activity against Escherichia coli UBMS 90-4 Tet M ChEMBL. 10360756
MIC (functional) = 2 ug mg-1 In vitro antibacterial activity against Escherichia coli UBMS 90-5 sensitive ChEMBL. 10360756
MIC (functional) = 2 ug mg-1 In vitro antibacterial activity against Escherichia coli J3272 Tet D ChEMBL. 10360756
MIC (functional) = 2 ug mg-1 In vitro antibacterial activity against Escherichia coli UBMS 90-4 Tet M ChEMBL. 10360756
MIC (functional) = 2 ug mg-1 In vitro antibacterial activity against Escherichia coli UBMS 90-5 sensitive ChEMBL. 10360756
MIC (functional) = 4 ug mg-1 In vitro antibacterial activity against Escherichia coli UBMS 88-1 Tet B ChEMBL. 10360756
MIC (functional) = 4 ug mg-1 In vitro antibacterial activity against Staphylococcus aureus UBMS 88-7 Tet K ChEMBL. 10360756
MIC (functional) = 4 ug mg-1 In vitro antibacterial activity against Escherichia coli UBMS 88-1 Tet B ChEMBL. 10360756
MIC (functional) = 8 ug mg-1 In vitro antibacterial activity against Escherichia coli J3272 Tet C ChEMBL. 10360756
MIC (functional) = 8 ug mg-1 In vitro antibacterial activity against Escherichia coli J3272 Tet C ChEMBL. 10360756
MIC (functional) = 32 ug mg-1 In vitro antibacterial activity against Escherichia coli PRP1 Tet A ChEMBL. 10360756
MIC (functional) = 32 ug mg-1 In vitro antibacterial activity against Escherichia coli PRP1 Tet A ChEMBL. 10360756

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

1 literature reference was collected for this gene.

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