Detailed information for compound 1314539

Basic information

Technical information
  • TDR Targets ID: 1314539
  • Name: (2S)-2-(carbamoylamino)-N-[4-(phenylmethoxy)p henyl]propanamide
  • MW: 313.351 | Formula: C17H19N3O3
  • H donors: 3 H acceptors: 2 LogP: 1.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)N[C@H](C(=O)Nc1ccc(cc1)OCc1ccccc1)C
  • InChi: 1S/C17H19N3O3/c1-12(19-17(18)22)16(21)20-14-7-9-15(10-8-14)23-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)(H3,18,19,22)/t12-/m0/s1
  • InChiKey: HCEIOBBVDGWTKR-LBPRGKRZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-N-[4-(phenylmethoxy)phenyl]-2-ureido-propanamide
  • (2S)-N-[4-(phenylmethoxy)phenyl]-2-ureidopropanamide
  • (2S)-N-[4-(benzyloxy)phenyl]-2-ureido-propionamide
  • (2S)-2-(aminocarbonylamino)-N-[4-(phenylmethoxy)phenyl]propanamide
  • MLS001004887
  • ZINC03302126
  • SMR000348461
  • T0512-1775

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0196 0.1007 0.6167
Loa Loa (eye worm) hypothetical protein 0.0196 0.1007 0.6167
Schistosoma mansoni amine oxidase 0.0196 0.1007 0.1007
Echinococcus granulosus lysine specific histone demethylase 1A 0.0196 0.1007 0.1166
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6464 0.6464
Brugia malayi amine oxidase, flavin-containing family protein 0.0196 0.1007 0.6167
Leishmania major UDP-galactopyranose mutase 0.0196 0.1007 0.5
Echinococcus multilocularis protein dispatched 1 0.0058 0.005 0.005
Schistosoma mansoni amine oxidase 0.0196 0.1007 0.1007
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0473 0.0547
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0196 0.1007 0.5
Loa Loa (eye worm) hypothetical protein 0.0196 0.1007 0.6167
Echinococcus granulosus expressed conserved protein 0.0112 0.0422 0.0489
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0196 0.1007 0.1007
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0196 0.1007 0.1007
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1633 0.1633
Echinococcus multilocularis expressed conserved protein 0.0112 0.0422 0.0422
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0473 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0828 0.0959
Loa Loa (eye worm) hypothetical protein 0.0286 0.1633 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0473 0.0473
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0828 0.0828
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1291 0.8637 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1007 0.6167
Trypanosoma cruzi UDP-galactopyranose mutase 0.0196 0.1007 0.5
Plasmodium vivax hypothetical protein, conserved 0.0196 0.1007 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0196 0.1007 0.5
Loa Loa (eye worm) hypothetical protein 0.0196 0.1007 0.6167
Echinococcus granulosus protoporphyrinogen oxidase 0.1291 0.8637 1
Plasmodium vivax hypothetical protein, conserved 0.0196 0.1007 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.005 0.005
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0485 0.0485
Loa Loa (eye worm) hypothetical protein 0.0062 0.008 0.0489
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0196 0.1007 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0473 0.2894
Echinococcus multilocularis 0.0196 0.1007 0.1007
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1579 0.0749
Brugia malayi SWIRM domain containing protein 0.0196 0.1007 0.6167
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1633 0.1891
Plasmodium falciparum protoporphyrinogen oxidase 0.0196 0.1007 0.5
Brugia malayi hypothetical protein 0.0196 0.1007 0.6167
Loa Loa (eye worm) hypothetical protein 0.0196 0.1007 0.6167
Loa Loa (eye worm) hypothetical protein 0.0119 0.0473 0.2894
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0196 0.1007 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.005 0.0308
Trypanosoma cruzi UDP-galactopyranose mutase 0.0196 0.1007 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0196 0.1007 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0196 0.1007 0.5
Onchocerca volvulus 0.0196 0.1007 1
Schistosoma mansoni hypothetical protein 0.0058 0.005 0.005
Brugia malayi hypothetical protein 0.0286 0.1633 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0196 0.1007 0.1166

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 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) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 100 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.