Detailed information for compound 1765906

Basic information

Technical information
  • TDR Targets ID: 1765906
  • Name: phenylmethyl (2S)-2-(bis(phenylmethyl)amino)- 3-phenylpropanoate
  • MW: 435.557 | Formula: C30H29NO2
  • H donors: 0 H acceptors: 1 LogP: 6.66 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
  • InChi: 1S/C30H29NO2/c32-30(33-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1
  • InChiKey: XOAGXYJGAZOTAA-LJAQVGFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phenylmethyl (2S)-2-(bis(phenylmethyl)amino)-3-phenyl-propanoate
  • (2S)-2-(bis(phenylmethyl)amino)-3-phenylpropanoic acid phenylmethyl ester
  • (2S)-2-(bis(benzyl)amino)-3-phenyl-propionic acid benzyl ester

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
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0322 0.1631 0.1631
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0322 0.1631 0.1631
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0277 0.0907 0.0907
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0347 0.2039 0.2934
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0277 0.0907 0.1039
Onchocerca volvulus 0.0322 0.1631 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0431 0.3388 0.4876
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0455 0.3775 0.3775
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0385 0.2643 0.3803
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0762 0.8727 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0277 0.0907 0.1039
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0455 0.3775 0.4326
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0762 0.8727 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0277 0.0907 0.0907
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0651 0.6948 1
Echinococcus multilocularis 0.0762 0.8727 0.8727
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0277 0.0907 0.1305
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0762 0.8727 1
Entamoeba histolytica hypothetical protein 0.0581 0.5816 0.8371
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0347 0.2039 0.2039
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0322 0.1631 0.1631
Loa Loa (eye worm) phosphatidylinositol kinase 0.0322 0.1631 0.184
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0651 0.6948 0.7962
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0347 0.2039 0.2934
Onchocerca volvulus 0.0322 0.1631 0.5
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0762 0.8727 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0347 0.2039 0.2336
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0277 0.0907 0.0907
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0277 0.0907 0.0907
Echinococcus multilocularis Zinc finger, PHD finger 0.0277 0.0907 0.0907
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0277 0.0907 0.1039
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0277 0.0907 0.1305
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0277 0.0907 0.1039
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0347 0.2039 0.2336
Loa Loa (eye worm) hypothetical protein 0.0455 0.3775 0.4257
Leishmania major phosphatidylinositol 3-kinase, putative 0.0277 0.0907 0.1039
Loa Loa (eye worm) phosphatidylinositol 3 0.0762 0.8727 0.9841
Mycobacterium tuberculosis Conserved hypothetical protein 0.0221 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0651 0.6948 0.7962
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0474 0.408 0.4676
Loa Loa (eye worm) phosphatidylinositol 3 0.0322 0.1631 0.184
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0277 0.0907 0.0941
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0544 0.5212 0.7502
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0322 0.1631 0.1869
Toxoplasma gondii 1-phosphatidylinositol 4-kinase 0.0541 0.5166 0.5363
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0347 0.2039 0.2934
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0762 0.8727 0.8727
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0277 0.0907 0.1305
Toxoplasma gondii phosphatidylinositol 4-kinase 0.0541 0.5166 0.5363
Mycobacterium leprae conserved hypothetical protein 0.0221 0 0.5
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0322 0.1631 0.1631
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0277 0.0907 0.1305
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0277 0.0907 0.1305
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0322 0.1631 0.1869
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0651 0.6948 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0322 0.1631 0.184
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0277 0.0907 0.1039
Loa Loa (eye worm) hypothetical protein 0.0322 0.1631 0.184
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0277 0.0907 0.0907
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0277 0.0907 0.1039
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0651 0.6948 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0347 0.2039 0.2934
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0347 0.2039 0.2336
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0544 0.5212 0.7502
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0347 0.2039 0.2934
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0322 0.1631 0.1631
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0651 0.6948 0.7962
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0762 0.8727 0.8727
Loa Loa (eye worm) phosphatidylinositol 3 0.077 0.8868 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0818 0.9634 1
Giardia lamblia Phosphatidylinositol 4-kinase 0.0762 0.8727 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0762 0.8727 1
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0291 0.1132 0.1297
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0277 0.0907 0.1023
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0841 1 1
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0762 0.8727 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0581 0.5816 0.8371
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0841 1 1
Leishmania major phosphatidylinositol 4-kinase, putative 0.0762 0.8727 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0277 0.0907 0.1039
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0651 0.6948 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0455 0.3775 0.3775

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.226 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.711 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.435 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.276 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.229 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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