Detailed information for compound 1758474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.749 | Formula: C35H45N3O4
  • H donors: 1 H acceptors: 2 LogP: 6.55 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1)Nc1cccc(c1)C(=O)OC(C(C)(C)C)C
  • InChi: 1S/C35H45N3O4/c1-27(35(2,3)4)42-33(39)30-16-11-17-31(26-30)36-34(40)38(21-20-37-22-24-41-25-23-37)19-18-32(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-17,26-27,32H,18-25H2,1-4H3,(H,36,40)
  • InChiKey: DWRZEWHJFCYXOR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium-sensing receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276

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
Onchocerca volvulus 0.0072 0.1195 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Echinococcus multilocularis BC026374 protein (S09 family) 0.0072 0.1195 0.1067
Onchocerca volvulus 0.0072 0.1195 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0072 0.1195 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 0.1195 0.1195
Schistosoma mansoni gliotactin 0.0072 0.1195 0.1195
Brugia malayi Carboxylesterase family protein 0.0072 0.1195 0.1067
Mycobacterium ulcerans carboxylesterase, LipT 0.0072 0.1195 0.5
Echinococcus granulosus acetylcholinesterase 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0072 0.1195 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0072 0.1195 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0072 0.1195 0.1067
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Echinococcus multilocularis acetylcholinesterase 0.0428 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0428 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Echinococcus multilocularis acetylcholinesterase 0.0428 1 1
Brugia malayi Carboxylesterase family protein 0.0072 0.1195 0.1067
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0072 0.1195 0.1067
Schistosoma mansoni BC026374 protein (S09 family) 0.0072 0.1195 0.1195
Loa Loa (eye worm) carboxylesterase 0.0072 0.1195 0.1195
Trichomonas vaginalis spcc417.12 protein, putative 0.0072 0.1195 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0428 1 1
Brugia malayi Carboxylesterase family protein 0.0072 0.1195 0.1067
Echinococcus granulosus BC026374 protein S09 family 0.0072 0.1195 0.1067
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 0.1195 0.1195
Loa Loa (eye worm) carboxylesterase 0.0072 0.1195 0.1195
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.436 0.436
Echinococcus multilocularis para nitrobenzyl esterase 0.0072 0.1195 0.1067
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 0.1195 0.1195
Schistosoma mansoni acetylcholinesterase 0.0072 0.1195 0.1195
Echinococcus granulosus carboxylesterase 5A 0.0428 1 1
Echinococcus multilocularis neuroligin 0.0072 0.1195 0.1067
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0072 0.1195 0.1067
Schistosoma mansoni neuroligin 3 (S09 family) 0.0072 0.1195 0.1195
Brugia malayi Carboxylesterase family protein 0.0072 0.1195 0.1067
Brugia malayi Carboxylesterase family protein 0.0428 1 1
Echinococcus granulosus acetylcholinesterase 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0142 0.0142
Brugia malayi hypothetical protein 0.0072 0.1195 0.1067
Loa Loa (eye worm) hypothetical protein 0.0072 0.1195 0.1195
Onchocerca volvulus 0.0072 0.1195 0.5
Echinococcus granulosus neuroligin 0.0072 0.1195 0.1067
Onchocerca volvulus 0.0072 0.1195 0.5
Onchocerca volvulus 0.0072 0.1195 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0072 0.1195 0.5
Loa Loa (eye worm) carboxylesterase 0.0428 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1 uM Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay ChEMBL. 23465611

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.