Detailed information for compound 1754478

Basic information

Technical information
  • TDR Targets ID: 1754478
  • Name: methyl 3-[3,3-di(phenyl)propylcarbamoylamino] benzoate
  • MW: 388.459 | Formula: C24H24N2O3
  • H donors: 2 H acceptors: 2 LogP: 4.55 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)NC(=O)NCCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C24H24N2O3/c1-29-23(27)20-13-8-14-21(17-20)26-24(28)25-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H2,25,26,28)
  • InChiKey: MAOYLEQQPONTPY-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[[3,3-di(phenyl)propylamino]-oxomethyl]amino]benzoic acid methyl ester
  • 3-[3,3-di(phenyl)propylcarbamoylamino]benzoic acid methyl ester
  • Oprea1_555371

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 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
Schistosoma mansoni metabotropic glutamate receptor 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
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0164 0.2182 0.472
Brugia malayi RAB, member of RAS oncogene family-like 5 0.0025 0.014 0.014
Echinococcus granulosus metabotropic glutamate receptor 5 0.003 0.0208 0.0068
Trichomonas vaginalis STE family protein kinase 0.0164 0.2182 0.472
Loa Loa (eye worm) hypothetical protein 0.0025 0.014 0.014
Giardia lamblia Kinase, STE STE20 0.0164 0.2182 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.014 0.0022
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0593 0.8485 0.8485
Trichomonas vaginalis STE family protein kinase 0.032 0.4466 1
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.032 0.4466 0.4466
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0696 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0208 0.0208
Schistosoma mansoni serine/threonine protein kinase 0.0171 0.2275 0.2859
Echinococcus granulosus serine:threonine protein kinase 3 0.0696 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.003 0.0208 0.0068
Echinococcus granulosus serine threonine protein kinase 0.032 0.4466 0.4387
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.032 0.4466 1
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0025 0.014 0.5
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0164 0.2182 1
Brugia malayi Protein kinase domain containing protein 0.0593 0.8485 0.8485
Echinococcus multilocularis serine:threonine protein kinase 3 0.0696 1 1
Echinococcus multilocularis serine threonine protein kinase 0.032 0.4466 0.4387
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0593 0.8485 0.8464
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0597 0.8544 0.8523
Loa Loa (eye worm) hypothetical protein 0.0025 0.014 0.014
Brugia malayi Ras-related protein ypt4 0.0025 0.014 0.014
Schistosoma mansoni ste20-related kinase 0.0536 0.7653 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.014 0.014
Brugia malayi hypothetical protein 0.0025 0.014 0.014
Echinococcus multilocularis myosin iiia 0.0164 0.2182 0.2071
Onchocerca volvulus 0.0025 0.014 0.5
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0171 0.2275 0.2275
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0164 0.2182 0.472
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0164 0.2182 1
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.2709 0.3435
Plasmodium falciparum protein kinase, putative 0.032 0.4466 1
Schistosoma mansoni serine/threonine protein kinase 0.032 0.4466 0.5768
Brugia malayi Protein kinase domain containing protein 0.0171 0.2275 0.2275
Loa Loa (eye worm) glutamate receptor 0.0024 0.0123 0.0123
Leishmania major protein kinase, putative 0.0164 0.2182 1
Trichomonas vaginalis STE family protein kinase 0.032 0.4466 1
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0208 0.0208
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0164 0.2182 1
Entamoeba histolytica protein kinase, putative 0.032 0.4466 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2 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.