Detailed information for compound 1180111

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.686 | Formula: C34H37N5O8
  • H donors: 5 H acceptors: 8 LogP: 2.98 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1cccc(c1)C(=O)NCCC[C@@H](C(=O)NC1(CCCCC1)C(=O)N)NC(=O)c1ncccc1C(=O)c1ccccc1
  • InChi: 1S/C34H37N5O8/c35-33(46)34(16-5-2-6-17-34)39-31(44)26(15-9-19-37-30(43)23-12-7-13-24(20-23)47-21-27(40)41)38-32(45)28-25(14-8-18-36-28)29(42)22-10-3-1-4-11-22/h1,3-4,7-8,10-14,18,20,26H,2,5-6,9,15-17,19,21H2,(H2,35,46)(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t26-/m0/s1
  • InChiKey: PDGZWKAIBXGMDS-SANMLTNESA-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
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.068 0.0688
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.2752 0.5035
Loa Loa (eye worm) hypothetical protein 0.0043 0.0489 0.0454
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0489 0.0454
Loa Loa (eye worm) hypothetical protein 0.0232 0.8316 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.4984 0.5937
Brugia malayi beta-lactamase family protein 0.0043 0.0489 0.0454
Brugia malayi beta-lactamase 0.0043 0.0489 0.0454
Mycobacterium ulcerans lipase LipD 0.0043 0.0489 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0761 0.0786
Mycobacterium ulcerans hypothetical protein 0.0043 0.0489 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.2752 0.2892
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.2752 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Schistosoma mansoni hypothetical protein 0.017 0.5744 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0761 0.0786
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.2752 0.2892
Schistosoma mansoni hypothetical protein 0.0047 0.068 0.1002
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0065 0.143 0.1203
Trypanosoma brucei polo-like protein kinase 0.0097 0.2752 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.054 0.1962
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0489 0.1775
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0489 0.5
Leishmania major DNA polymerase eta, putative 0.0044 0.054 0.1962
Giardia lamblia Kinase, PLK 0.0097 0.2752 0.5
Echinococcus granulosus dna polymerase eta 0.0044 0.054 0.0066
Mycobacterium leprae Probable lipase LipE 0.0043 0.0489 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0065 0.143 0.1203
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.2752 0.3214
Onchocerca volvulus 0.0152 0.4984 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Echinococcus multilocularis geminin 0.017 0.5744 0.6714
Loa Loa (eye worm) hypothetical protein 0.0043 0.0489 0.0454
Leishmania major hypothetical protein, conserved 0.0043 0.0489 0.1775
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.2752 0.4683
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.2752 0.3214
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.054 0.0517
Loa Loa (eye worm) hypothetical protein 0.0043 0.0489 0.0454
Echinococcus multilocularis dna polymerase eta 0.0044 0.054 0.0066
Echinococcus granulosus geminin 0.017 0.5744 0.6714
Loa Loa (eye worm) beta-lactamase 0.0043 0.0489 0.0454
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.2752 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0489 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.8316 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0761 0.0786
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0489 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0718 0.1013
Schistosoma mansoni DNA polymerase eta 0.0044 0.054 0.0753
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0761 0.0786
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0489 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0489 0.0454
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.8316 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0489 0.0454
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2752 1
Schistosoma mansoni lipoxygenase 0.0065 0.143 0.2334
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0718 0.1013
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0489 0.0662
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.054 0.0227
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.2752 1
Schistosoma mansoni hypothetical protein 0.017 0.5744 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0489 0.0454
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0489 0.1775
Toxoplasma gondii ABC1 family protein 0.0043 0.0489 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.068 0.1002
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.2752 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0489 0.0662
Brugia malayi beta-lactamase family protein 0.0043 0.0489 0.0454
Onchocerca volvulus 0.0047 0.068 0.0426
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0489 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0489 0.0454
Schistosoma mansoni kinase 0.005 0.0771 0.1164
Brugia malayi hypothetical protein 0.0152 0.4984 0.5937
Loa Loa (eye worm) hypothetical protein 0.0044 0.054 0.0517
Brugia malayi hypothetical protein 0.0232 0.8316 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Noncompetitive inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by double reciprocal plot in presence of cofactor Mg2+ ChEMBL. 20359225
Activity (binding) Competitive inhibition of Salmonella Typhimurium anthranilate synthase trpE expressed in Escherichia coli BL21(DE3) by double reciprocal plot in presence of cofactor Mg2+ ChEMBL. 20359225
Activity (binding) Competitive inhibition of Escherichia coli K12 ADCS by double reciprocal plot in presence of cofactor Mg2+ ChEMBL. 20359225
Activity (binding) Competitive inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) using chorismate as substrate by double reciprocal plot ChEMBL. 20359225
Activity (binding) Mixed-type inhibition of Salmonella Typhimurium anthranilate synthase trpE expressed in Escherichia coli BL21(DE3) using chorismate as substrate by double reciprocal plot ChEMBL. 20359225
Activity (binding) Competitive inhibition of Escherichia coli K12 ADCS using chorismate as substrate by double reciprocal plot ChEMBL. 20359225
Ki (binding) = 430 uM Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry ChEMBL. 20359225
Ki (binding) = 490 uM Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-inhibitor complex ChEMBL. 20359225
Ki (binding) = 1081 uM Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-substrate-inhibitor complex ChEMBL. 20359225

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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