Detailed information for compound 1819962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.547 | Formula: C28H29N3O5
  • H donors: 2 H acceptors: 4 LogP: 5.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1c1nc(cn1c1cccc2c1cccc2)C(=O)N[C@H](C(=O)O)CC(C)C)OC
  • InChi: 1S/C28H29N3O5/c1-17(2)15-20(28(33)34)30-27(32)21-16-31(22-12-7-10-18-9-5-6-11-19(18)22)26(29-21)25-23(35-3)13-8-14-24(25)36-4/h5-14,16-17,20H,15H2,1-4H3,(H,30,32)(H,33,34)/t20-/m0/s1
  • InChiKey: NPGYKQZRLMPJJJ-FQEVSTJZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neurotensin receptor 1 (high affinity) Starlite/ChEMBL References

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) carbonic anhydrase 3 0.0749 0.4696 0.4696
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0749 0.4696 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0749 0.4696 0.4696
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0749 0.4696 0.4696
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0407 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0407 0.0235 0.0235
Echinococcus multilocularis carbonic anhydrase II 0.0749 0.4696 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0407 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Trypanosoma brucei Prostaglandin E synthase 0.1155 1 1
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.1155 1 1
Onchocerca volvulus 0.1155 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0749 0.4696 1
Toxoplasma gondii prostaglandin-E synthase 0.1155 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0407 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0407 0.0235 0.0235
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0407 0.0235 0.0235
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0407 0.0235 0.0235
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.1155 1 1
Plasmodium falciparum carbonic anhydrase 0.0407 0.0235 0.5
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.1155 1 1
Echinococcus granulosus carbonic anhydrase II 0.0749 0.4696 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.0235 0.0235
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0749 0.4696 0.4696
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0407 0.0235 0.0235

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.3 uM Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay ChEMBL. 24332089
Emax (binding) = 93 % Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay relative to NT peptide ChEMBL. 24332089
Stabilty (ADMET) = 76 % Metabolic stability in mouse plasma assessed as compound remaining at 3 hrs ChEMBL. 24332089
Stabilty (ADMET) = 100 % Metabolic stability in human liver microsomes assessed as compound remaining at 1 hr ChEMBL. 24332089

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.