Detailed information for compound 1234146

Basic information

Technical information
  • TDR Targets ID: 1234146
  • Name: methyl 4-[2-(4-propan-2-ylphenoxy)propanoyl]- 2,3-dihydro-1,4-benzoxazine-2-carboxylate
  • MW: 383.438 | Formula: C22H25NO5
  • H donors: 0 H acceptors: 2 LogP: 4.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1Oc2ccccc2N(C1)C(=O)C(Oc1ccc(cc1)C(C)C)C
  • InChi: 1S/C22H25NO5/c1-14(2)16-9-11-17(12-10-16)27-15(3)21(24)23-13-20(22(25)26-4)28-19-8-6-5-7-18(19)23/h5-12,14-15,20H,13H2,1-4H3
  • InChiKey: ISNQHFJDAYWQTD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[2-(4-isopropylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
  • 4-[2-(4-isopropylphenoxy)-1-oxopropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid methyl ester
  • 4-[2-(4-isopropylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Loa Loa (eye worm) carboxylesterase 0.0061 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Brugia malayi Carboxylesterase family protein 0.0061 0.0052 0.0052
Brugia malayi Carboxylesterase family protein 0.0359 0.2917 0.2917
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0048 0.0048
Echinococcus multilocularis para nitrobenzyl esterase 0.0061 0.0052 0.0179
Schistosoma mansoni acetylcholinesterase 0.0061 0.0052 0.0179
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0061 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Echinococcus multilocularis carboxylesterase 5A 0.0359 0.2917 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0061 0.0052 0.0179
Onchocerca volvulus 0.0061 0.0052 0.5
Brugia malayi Carboxylesterase family protein 0.0359 0.2917 0.2917
Loa Loa (eye worm) hypothetical protein 0.1097 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0061 0.0052 0.0179
Loa Loa (eye worm) hypothetical protein 0.0359 0.2917 0.2917
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0359 0.2917 0.2917
Leishmania major C-8 sterol isomerase-like protein 0.1097 1 0.5
Onchocerca volvulus 0.0061 0.0052 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1097 1 0.5
Onchocerca volvulus 0.0061 0.0052 0.5
Onchocerca volvulus 0.0061 0.0052 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0061 0.0052 0.0179
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0061 0.0052 0.0179
Loa Loa (eye worm) hypothetical protein 0.0561 0.4852 0.4852
Schistosoma mansoni gliotactin 0.0061 0.0052 0.0179
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Echinococcus multilocularis acetylcholinesterase 0.0359 0.2917 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0061 0.0052 0.0179
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0061 0.0052 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0359 0.2917 0.2917
Brugia malayi Carboxylesterase family protein 0.0061 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Brugia malayi Carboxylesterase family protein 0.0061 0.0052 0.0052
Brugia malayi hypothetical protein 0.0061 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.006 0.0048 0.0048
Mycobacterium tuberculosis Carboxylesterase LipT 0.0061 0.0052 0.5
Echinococcus multilocularis acetylcholinesterase 0.0359 0.2917 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0359 0.2917 1
Onchocerca volvulus 0.0061 0.0052 0.5
Brugia malayi Carboxylesterase family protein 0.0061 0.0052 0.0052
Trichomonas vaginalis spcc417.12 protein, putative 0.0061 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0052 0.0052
Mycobacterium ulcerans carboxylesterase, LipT 0.0061 0.0052 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0048 0.0048
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0061 0.0052 0.5
Echinococcus granulosus acetylcholinesterase 0.0359 0.2917 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1097 1 0.5
Echinococcus granulosus neuroligin 0.0061 0.0052 0.0179
Echinococcus multilocularis neuroligin 0.0061 0.0052 0.0179
Echinococcus granulosus para nitrobenzyl esterase 0.0061 0.0052 0.0179
Schistosoma mansoni BC026374 protein (S09 family) 0.0061 0.0052 0.0179
Loa Loa (eye worm) carboxylesterase 0.0359 0.2917 0.2917
Echinococcus granulosus acetylcholinesterase 0.0359 0.2917 1
Loa Loa (eye worm) carboxylesterase 0.0061 0.0052 0.0052
Echinococcus granulosus carboxylesterase 5A 0.0359 0.2917 1
Echinococcus granulosus BC026374 protein S09 family 0.0061 0.0052 0.0179
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0061 0.0052 0.0179
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0061 0.0052 0.0179

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 8.2753 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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
Homo sapiens ChEMBL23
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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