Detailed information for compound 1532835

Basic information

Technical information
  • TDR Targets ID: 1532835
  • Name: methyl 2-[3-[(4-bromobenzoyl)amino]propanoyla mino]-3-phenylpropanoate
  • MW: 433.296 | Formula: C20H21BrN2O4
  • H donors: 2 H acceptors: 3 LogP: 3.05 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(cc1)Br
  • InChi: 1S/C20H21BrN2O4/c1-27-20(26)17(13-14-5-3-2-4-6-14)23-18(24)11-12-22-19(25)15-7-9-16(21)10-8-15/h2-10,17H,11-13H2,1H3,(H,22,25)(H,23,24)
  • InChiKey: DARDOUAKCCZMRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[3-[(4-bromobenzoyl)amino]propanoylamino]-3-phenyl-propanoate
  • 2-[[3-[[(4-bromophenyl)-oxomethyl]amino]-1-oxopropyl]amino]-3-phenylpropanoic acid methyl ester
  • 2-[3-[(4-bromobenzoyl)amino]propanoylamino]-3-phenyl-propionic acid methyl ester
  • methyl 2-[3-[(4-bromophenyl)carbonylamino]propanoylamino]-3-phenyl-propanoate
  • T5520657

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0703 0.7014 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0703 0.7014 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0054 0.0077
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0703 0.7014 0.5
Echinococcus multilocularis geminin 0.0205 0.1617 0.1617
Schistosoma mansoni adenosylhomocysteinase 0.0703 0.7014 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0703 0.7014 1
Schistosoma mansoni adenosylhomocysteinase 0.0435 0.4113 0.5863
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0703 0.7014 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1617 0.2305
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0703 0.7014 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0054 0.0077
Schistosoma mansoni adenosylhomocysteinase 0.0435 0.4113 0.5863
Schistosoma mansoni adenosylhomocysteinase 0.0435 0.4113 0.5863
Leishmania major S-adenosylhomocysteine hydrolase 0.0703 0.7014 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0703 0.7014 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0703 0.7014 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0703 0.7014 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0703 0.7014 0.5
Entamoeba histolytica adenosylhomocysteinase, putative 0.0703 0.7014 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0703 0.7014 1
Plasmodium falciparum adenosylhomocysteinase 0.0703 0.7014 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0054 0.0077
Toxoplasma gondii adenosylhomocysteinase, putative 0.0703 0.7014 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0703 0.7014 0.5
Echinococcus granulosus geminin 0.0205 0.1617 0.2305
Brugia malayi Adenosylhomocysteinase 0.0703 0.7014 1
Schistosoma mansoni hypothetical protein 0.0205 0.1617 0.2305
Loa Loa (eye worm) hypothetical protein 0.006 0.0054 0.0077
Echinococcus multilocularis adenosylhomocysteinase 0.0703 0.7014 0.7014
Schistosoma mansoni adenosylhomocysteinase 0.0435 0.4113 0.5863

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 10.4179 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 (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) 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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