Detailed information for compound 1549789

Basic information

Technical information
  • TDR Targets ID: 1549789
  • Name: 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin -1-ylpropyl)acetamide
  • MW: 317.383 | Formula: C17H23N3O3
  • H donors: 1 H acceptors: 2 LogP: 1.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)COc2c1cccc2)NCCCN1CCCC1
  • InChi: 1S/C17H23N3O3/c21-16(18-8-5-11-19-9-3-4-10-19)12-20-14-6-1-2-7-15(14)23-13-17(20)22/h1-2,6-7H,3-5,8-13H2,(H,18,21)
  • InChiKey: AMNZLBKZRWCODD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-1-pyrrolidinylpropyl)acetamide
  • 2-(3-keto-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
  • 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)ethanamide
  • EU-0031080

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Onchocerca volvulus 0.0024 0.0026 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0026 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0026 0.0026
Echinococcus granulosus acetylcholinesterase 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0026 0.0026
Loa Loa (eye worm) carboxylesterase 0.0024 0.0026 0.0026
Brugia malayi hypothetical protein 0.0024 0.0026 0.0026
Loa Loa (eye worm) carboxylesterase 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0026 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0026 0.0026
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0026 0.0026
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei unspecified product 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni gliotactin 0.0024 0.0026 0.0026
Echinococcus granulosus acetylcholinesterase 0.014 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0026 0.0026
Brugia malayi Carboxylesterase family protein 0.0024 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0026 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Echinococcus multilocularis carboxylesterase 5A 0.014 1 1
Brugia malayi Carboxylesterase family protein 0.0024 0.0026 0.0026
Echinococcus multilocularis neuroligin 0.0024 0.0026 0.0026
Onchocerca volvulus 0.0024 0.0026 0.5
Onchocerca volvulus 0.0024 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.014 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.014 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 0 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0026 0.0026
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0026 1
Onchocerca volvulus 0.0024 0.0026 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0026 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0026 0.0026
Brugia malayi Carboxylesterase family protein 0.014 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Schistosoma mansoni acetylcholinesterase 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.014 1 1
Loa Loa (eye worm) carboxylesterase 0.0024 0.0026 0.0026
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.014 1 1
Leishmania major DNA polymerase eta, putative 0.0023 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0026 0.0026
Echinococcus multilocularis acetylcholinesterase 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Echinococcus granulosus neuroligin 0.0024 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0026 0.0026
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0026 1
Onchocerca volvulus 0.0024 0.0026 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0083 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) 7.9433 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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
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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