Detailed information for compound 925075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.551 | Formula: C25H26F3N3O6S
  • H donors: 3 H acceptors: 6 LogP: 4.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cn1cc(c2c1ccc(c2)NS(=O)(=O)c1ccc(cc1)C)C(=O)C(F)(F)F)C
  • InChi: 1S/C25H26F3N3O6S/c1-14(2)10-20(24(34)35)29-22(32)13-31-12-19(23(33)25(26,27)28)18-11-16(6-9-21(18)31)30-38(36,37)17-7-4-15(3)5-8-17/h4-9,11-12,14,20,30H,10,13H2,1-3H3,(H,29,32)(H,34,35)/t20-/m0/s1
  • InChiKey: SOOLLEBJNGCDOZ-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurotensin receptor 2 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Neurotensin receptor 2   416 aa 373 aa 24.9 %
Onchocerca volvulus Neurotensin receptor 2   416 aa 361 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurotensin receptor 2   416 aa 347 aa 18.4 %
Onchocerca volvulus Neurotensin receptor 2   416 aa 373 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis carboxylesterase 5A 0.029 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.029 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.029 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.029 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.029 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.029 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.029 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.029 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.029 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.029 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.029 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.029 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at rat NTS2 receptor expressed in CHO-K1 cells assessed as calcium mobilization by FLIPR assay ChEMBL. 25157640
IC50 (functional) = 38 nM Antagonist activity at rat NTS2 receptor expressed in CHO-K1 cells assessed as inhibition of SR142948a-induced calcium mobilization by FLIPR assay ChEMBL. 25157640
Inhibition (functional) Insurmountable antagonist activity at rat NTS2 overexpressed in CHO-k1 cells assessed as blockade of SR142948a-mediated calcium mobilization by FLIPR assay ChEMBL. 25881832
Ki (binding) = 202 nM Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cells by competitive binding assay ChEMBL. 25157640
Ki (binding) > 30 uM Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay ChEMBL. 25157640

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

No literature references available for this target.

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