Detailed information for compound 58435

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.331 | Formula: C18H17NO5
  • H donors: 4 H acceptors: 5 LogP: 1.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCNCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
  • InChi: 1S/C18H17NO5/c20-6-2-5-19-9-10-7-12-16(14(22)8-10)18(24)15-11(17(12)23)3-1-4-13(15)21/h1,3-4,7-8,19-22H,2,5-6,9H2
  • InChiKey: PMKFELFILLXAEU-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 dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0194 0 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.246 0.8583 0.8583
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.2834 1 1
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.2834 1 1
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.246 0.8583 0.848
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 0.0337 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1321 0.427 0.427
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.1315 0.4247 0.4247
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.246 0.8583 0.8534
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.1145 0.3602 0.3138
Brugia malayi FolC bifunctional protein 0.0194 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.0337 0.5
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.0584 0.1479 0.086
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.2834 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0584 0.1479 0.1479
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1321 0.427 0.407
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.1145 0.3602 0.3602
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0584 0.1479 0.1479
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1145 0.3602 0.3602
Trypanosoma cruzi folylpolyglutamate synthetase 0.0194 0 0.5
Leishmania major folylpolyglutamate synthetase 0.0194 0 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0584 0.1479 0.1479
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0373 0.0677 0.0677
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.2834 1 1
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.2834 1 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0373 0.0677 1
Loa Loa (eye worm) FolC protein 0.0194 0 0.5
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0584 0.1479 0.1181
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0949 0.286 0.286
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Echinococcus multilocularis microtubule associated protein 2 0.0668 0.1796 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1145 0.3602 0.3602
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.1145 0.3602 0.3602
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1145 0.3602 0.3602
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0373 0.0677 0.0677
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.0584 0.1479 0.086
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Schistosoma mansoni microtubule-associated protein tau 0.0668 0.1796 1
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1321 0.427 0.3855
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.0337 0.5
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.1145 0.3602 0.3379
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0194 0 0.5
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.1145 0.3602 0.3379
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0584 0.1479 0.1479
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0949 0.286 0.286
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.246 0.8583 0.8583
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.1315 0.4247 0.4247
Echinococcus granulosus microtubule associated protein 2 0.0668 0.1796 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0194 0 0.5
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0584 0.1479 0.1479
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1321 0.427 0.427
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0194 0 0.5
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0194 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.0337 1
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.0584 0.1479 0.1181

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.00000067 M Inhibitory activity against murine L1210 leukemic cell growth ChEMBL. 2738893
ID50 (functional) = 0.00000067 M Inhibitory activity against murine L1210 leukemic cell growth ChEMBL. 2738893
ID50 (functional) = 0.0000032 M Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound. ChEMBL. 2738893
ID50 (functional) = 0.0000032 M Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound. ChEMBL. 2738893
ID50 (functional) = 0.000016 M Inhibitory activity against [3H]-TdR incorporation into DNA in HL-60 cells during the initial 30-min period . ChEMBL. 2738893
Ratio (functional) = 5 Ratio for human acute promyelocytic leukemia cells(HL-60) cell growth inhibition and [3H]-TdR incorporation into DNA in HL-60 cells ChEMBL. 2738893

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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