Detailed information for compound 1327950

Basic information

Technical information
  • TDR Targets ID: 1327950
  • Name: [2-[(2,4-dimethylphenyl)amino]-2-oxoethyl] (2 S)-2-(carbamoylamino)propanoate
  • MW: 293.318 | Formula: C14H19N3O4
  • H donors: 3 H acceptors: 3 LogP: 0.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1C)C)COC(=O)[C@@H](NC(=O)N)C
  • InChi: 1S/C14H19N3O4/c1-8-4-5-11(9(2)6-8)17-12(18)7-21-13(19)10(3)16-14(15)20/h4-6,10H,7H2,1-3H3,(H,17,18)(H3,15,16,20)/t10-/m0/s1
  • InChiKey: KAMSEEBSWYPPNW-JTQLQIEISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(2,4-dimethylphenyl)amino]-2-oxo-ethyl] (2S)-2-ureidopropanoate
  • (2S)-2-ureidopropanoic acid [2-[(2,4-dimethylphenyl)amino]-2-oxoethyl] ester
  • (2S)-2-ureidopropionic acid [2-[(2,4-dimethylphenyl)amino]-2-keto-ethyl] ester
  • [2-[(2,4-dimethylphenyl)amino]-2-oxo-ethyl] (2S)-2-(aminocarbonylamino)propanoate
  • SMR000384195
  • T0517-8769
  • ZINC03326941
  • MLS001005926

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans lipase LipD 0.0043 0.0704 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0704 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0704 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0704 0.0523
Loa Loa (eye worm) RNA binding protein 0.0133 0.3849 0.3729
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0704 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0704 0.0523
Schistosoma mansoni hypothetical protein 0.0308 1 1
Brugia malayi RNA binding protein 0.0133 0.3849 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0845 0.0666
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.0523
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.0523
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.0523
Schistosoma mansoni hypothetical protein 0.0205 0.6362 0.6291
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0845 0.1786
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.0523
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0704 1
Onchocerca volvulus 0.0043 0.0704 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0845 0.0666
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.0523
Entamoeba histolytica hypothetical protein 0.0023 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0704 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0704 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3849 0.3729
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0704 0.0523
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.893 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0704 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3849 0.3729
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3849 1
Brugia malayi RNA, U transporter 1 0.0082 0.2061 0.511
Brugia malayi beta-lactamase 0.0043 0.0704 0.1402
Trichomonas vaginalis esterase, putative 0.0043 0.0704 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0704 0.0523
Echinococcus multilocularis snurportin 1 0.0308 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3849 0.3729
Brugia malayi beta-lactamase family protein 0.0043 0.0704 0.1402
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0704 1
Plasmodium falciparum importin beta, putative 0.0029 0.0192 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0704 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0845 0.0666
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0845 0.0666
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3849 0.3729
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0704 0.5
Echinococcus granulosus geminin 0.0205 0.6362 0.6291
Mycobacterium ulcerans beta-lactamase 0.0043 0.0704 0.5
Onchocerca volvulus 0.0043 0.0704 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3849 0.3729
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0845 0.0666
Leishmania major hypothetical protein, conserved 0.0043 0.0704 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.0523
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0704 1
Brugia malayi beta-lactamase family protein 0.0043 0.0704 0.1402
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3849 0.3729
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0704 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0704 0.0523
Onchocerca volvulus 0.0043 0.0704 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3849 0.3729
Brugia malayi TAR-binding protein 0.0133 0.3849 1
Echinococcus multilocularis geminin 0.0205 0.6362 0.6291
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0845 0.0666
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3849 0.3729
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0845 0.0666
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0704 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0845 0.0666
Toxoplasma gondii ABC1 family protein 0.0043 0.0704 1
Schistosoma mansoni hypothetical protein 0.0205 0.6362 0.6291
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0704 0.1402
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0704 0.0523
Echinococcus granulosus tar DNA binding protein 0.0133 0.3849 0.3729
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0704 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 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) 3.5481 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.