Detailed information for compound 1392270

Basic information

Technical information
  • TDR Targets ID: 1392270
  • Name: 2-[2-(cyclopropylmethyl-propylamino)-2-oxoeth oxy]-N-(phenylmethyl)benzamide
  • MW: 380.48 | Formula: C23H28N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.83 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)CC1CC1
  • InChi: 1S/C23H28N2O3/c1-2-14-25(16-19-12-13-19)22(26)17-28-21-11-7-6-10-20(21)23(27)24-15-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3,(H,24,27)
  • InChiKey: FRNPWQJTICZJTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethoxy]-N-(phenylmethyl)benzamide
  • N-(benzyl)-2-[2-(cyclopropylmethyl-propyl-amino)-2-keto-ethoxy]benzamide
  • T0518-7849
  • ZINC06051710
  • MLS000536547
  • SMR000151479

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0675 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.017 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.017 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.017 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2104 0.9193 0.9193
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2274 1 1
Giardia lamblia hypothetical protein 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.017 0 0.5
Giardia lamblia Hypothetical protein 0.017 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.0166 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.017 0 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.0675 0.0675
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Leishmania major cAMP-specific phosphodiesterase, putative 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0218 0.3227
Leishmania major hypothetical protein, conserved 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.017 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0675 1
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0675 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.1847 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0675 1
Trypanosoma cruzi hypothetical protein, conserved 0.017 0 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.0675 0.0675
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.2274 1 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.017 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0558 0.1847 1
Loa Loa (eye worm) hypothetical protein 0.2104 0.9193 0.9193
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.017 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.017 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.2274 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2104 0.9193 0.9193
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.017 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.1847 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0675 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0218 0.3227
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.017 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.017 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.017 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.017 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.017 0 0.5
Leishmania major hypothetical protein, conserved 0.017 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.0675 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.1847 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0166 0.2451
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.017 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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