Detailed information for compound 223916

Basic information

Technical information
  • TDR Targets ID: 223916
  • Name: (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl] amino]-3-phenylpropanoic acid
  • MW: 483.469 | Formula: C21H29N3O10
  • H donors: 5 H acceptors: 10 LogP: -6.54 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(CC(=O)O)CCN([C@H](C(=O)O)Cc1ccccc1)CCN(CC(=O)O)CC(=O)O
  • InChi: 1S/C21H29N3O10/c25-17(26)11-22(12-18(27)28)6-8-24(9-7-23(13-19(29)30)14-20(31)32)16(21(33)34)10-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1
  • InChiKey: YIYCUMAHCGOJRV-INIZCTEOSA-N  

Network

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Synonyms

  • (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenyl-propanoic acid
  • (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenyl-propionic acid

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
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.0165 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0165 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0165 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0165 1 0.5
Schistosoma mansoni lipoxygenase 0.0114 0.4039 0.4039
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0165 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.0165 1 0.5
Onchocerca volvulus Dual oxidase homolog 0.0165 1 0.5
Echinococcus multilocularis peroxidasin 0.0165 1 1
Onchocerca volvulus Peroxidase homolog 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0165 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0165 1 0.5
Schistosoma mansoni peroxidasin 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0165 1 0.5
Brugia malayi Peroxidasin 0.0165 1 0.5
Schistosoma mansoni peroxidasin 0.0165 1 1
Onchocerca volvulus 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Onchocerca volvulus 0.0165 1 0.5
Onchocerca volvulus 0.0165 1 0.5
Brugia malayi Blistered cuticle protein 3 0.0165 1 0.5
Echinococcus granulosus peroxidasin 0.0165 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0165 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Feces (ADMET) = 3.3 % Compound was tested for % clearance through the feaces in jaundiced (TR-) Wistar rats ChEMBL. 9397181
Feces (ADMET) = 29.2 % Compound was tested for % clearance through the feaces in normal Wistar rats ChEMBL. 9397181
ID/organ (ADMET) = 0.37 % Ratio of biodistribution of the compound in kidney and blood in normal Wistar rats at 5 min after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 0.48 % Ratio of biodistribution of the compound in kidney and blood in normal Wistar rats at 15 min after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 0.74 % Ratio of biodistribution of the compound in kidney and blood in normal Wistar rats at 30 min after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 0.82 % The biodistribution of the compound in liver in normal Wistar rats at 60 min ChEMBL. 9397181
ID/organ (ADMET) = 0.86 % The biodistribution of the compound in blood in normal Wistar rats at 60 min ChEMBL. 9397181
ID/organ (ADMET) = 0.9 % Ratio of biodistribution of the compound in liver and blood in normal Wistar rats at 30 min. after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 0.99 % Ratio of biodistribution of the compound in liver and blood in normal Wistar rats at 60 min. after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 1.04 % Ratio of biodistribution of the compound in liver and blood in normal Wistar rats at 5 min. after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 1.1 % Kidney uptake in normal Wistar rats at 60 min ChEMBL. 9397181
ID/organ (ADMET) = 1.1 % Ratio of biodistribution of the compound in liver and blood in normal Wistar rats at 15 min. after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 1.3 % Ratio of biodistribution of the compound in kidney and blood in normal Wistar rats at 60 min after injecting the compound ChEMBL. 9397181
ID/organ (ADMET) = 1.96 % Kidney uptake in normal Wistar rats at 30 min ChEMBL. 9397181
ID/organ (ADMET) = 2.17 % The biodistribution of the compound in bone in normal Wistar rats at 30 min ChEMBL. 9397181
ID/organ (ADMET) = 2.37 % The biodistribution of the compound in liver in normal Wistar rats at 30 min ChEMBL. 9397181
ID/organ (ADMET) = 2.43 % The biodistribution of the compound in bone in normal Wistar rats at 60 min ChEMBL. 9397181
ID/organ (ADMET) = 2.66 % The biodistribution of the compound in blood in normal Wistar rats at 30 min ChEMBL. 9397181
ID/organ (ADMET) = 3.04 % Kidney uptake in normal Wistar rats at 15 min ChEMBL. 9397181
ID/organ (ADMET) = 3.76 % The biodistribution of the compound in bone in normal Wistar rats at 15 min ChEMBL. 9397181
ID/organ (ADMET) = 4.59 % The biodistribution of the compound in bone in normal Wistar rats at 5 min ChEMBL. 9397181
ID/organ (ADMET) = 4.74 % Kidney uptake in normal Wistar rats at 5 min ChEMBL. 9397181
ID/organ (ADMET) = 6.36 % The biodistribution of the compound in blood in normal Wistar rats at 15 min ChEMBL. 9397181
ID/organ (ADMET) = 6.84 % The biodistribution of the compound in liver in normal Wistar rats at 15 min ChEMBL. 9397181
ID/organ (ADMET) = 12.7 % The biodistribution of the compound in blood in normal Wistar rats at 5 min ChEMBL. 9397181
ID/organ (ADMET) = 13.2 % The biodistribution of the compound in liver in normal Wistar rats at 5 min ChEMBL. 9397181
Urine (ADMET) = 62 % Compound was tested for % clearance through the urine in normal rat ChEMBL. 9397181
Urine (ADMET) = 85 % Compound was tested for % clearance through the urine in jaundiced (TR-) Wistar rats ChEMBL. 9397181

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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