Detailed information for compound 331374

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.476 | Formula: C23H27N3O7
  • H donors: 6 H acceptors: 7 LogP: -1.19 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)N
  • InChi: 1S/C23H27N3O7/c24-17(10-11-20(28)29)21(30)25-18(12-14-4-2-1-3-5-14)22(31)26-19(23(32)33)13-15-6-8-16(27)9-7-15/h1-9,17-19,27H,10-13,24H2,(H,25,30)(H,26,31)(H,28,29)(H,32,33)/t17-,18-,19-/m0/s1
  • InChiKey: MIIGESVJEBDJMP-FHWLQOOXSA-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
Brugia malayi Angiotensin-converting enzyme family protein 0.0604 0.6357 0.7801
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0758 0.8106 0.5
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0043 0.0004 0.0005
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0758 0.8106 0.5
Loa Loa (eye worm) hypothetical protein 0.0331 0.327 0.3267
Echinococcus multilocularis integrin alpha ps 0.0269 0.2567 0.3166
Echinococcus granulosus integrin alpha ps 0.0269 0.2567 0.3166
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0758 0.8106 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0043 0.0004 0.0005
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0758 0.8106 1
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0242 0.2265 0.2688
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0758 0.8106 1
Loa Loa (eye worm) hypothetical protein 0.0471 0.4857 0.4855
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0758 0.8106 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0.0979 0.0976
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0758 0.8106 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0056 0.0154 0.019
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0674 0.7158 1
Schistosoma mansoni integrin alpha-ps 0.014 0.1105 0.1364
Echinococcus granulosus integrin alpha ps 0.0129 0.0979 0.1208
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0758 0.8106 0.8105
Schistosoma mansoni integrin alpha 0.06 0.6318 0.7794
Echinococcus multilocularis integrin alpha ps 0.0269 0.2567 0.3166
Loa Loa (eye worm) hypothetical protein 0.014 0.1105 0.1102
Schistosoma mansoni hypothetical protein 0.0129 0.0979 0.1208
Schistosoma mansoni integrin alpha-ps 0.0269 0.2567 0.3166
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0674 0.7158 1
Echinococcus granulosus integrin alpha 3 0.046 0.4731 0.5836
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0674 0.7158 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0604 0.6357 0.6356
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0454 0.4662 0.5669
Loa Loa (eye worm) hypothetical protein 0.0454 0.4662 0.4659
Echinococcus multilocularis integrin alpha 3 0.046 0.4731 0.5836
Echinococcus multilocularis adam 0.0056 0.0154 0.019
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0674 0.7158 0.5
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0758 0.8106 0.5
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0043 0.0004 0.0005
Echinococcus granulosus adam 0.0056 0.0154 0.019
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0758 0.8106 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.06 0.6318 0.7752
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0758 0.8106 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0043 0.0004 0.0005
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0758 0.8106 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0674 0.7158 1
Echinococcus multilocularis integrin alpha ps 0.0129 0.0979 0.1208
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0758 0.8106 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 mM Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells ChEMBL. 15974593
Ki (binding) = 0.2 nM Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells ChEMBL. 15974593

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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