Detailed information for compound 1270998

Basic information

Technical information
  • TDR Targets ID: 1270998
  • Name: N-[2-[[2-(cyclopentylamino)-1-furan-2-yl-2-ox oethyl]-(2,3-dihydro-1,4-benzodioxin-7-yl)ami no]-2-oxoethyl]furan-2-carboxamide
  • MW: 493.508 | Formula: C26H27N3O7
  • H donors: 2 H acceptors: 3 LogP: 2.81 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(N(c1ccc2c(c1)OCCO2)C(=O)CNC(=O)c1ccco1)c1ccco1)NC1CCCC1
  • InChi: 1S/C26H27N3O7/c30-23(16-27-25(31)21-8-4-12-34-21)29(18-9-10-19-22(15-18)36-14-13-35-19)24(20-7-3-11-33-20)26(32)28-17-5-1-2-6-17/h3-4,7-12,15,17,24H,1-2,5-6,13-14,16H2,(H,27,31)(H,28,32)
  • InChiKey: GPSQQLMZCYVXAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[[2-(cyclopentylamino)-1-(2-furyl)-2-oxo-ethyl]-(2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxo-ethyl]furan-2-carboxamide
  • N-[2-[[2-(cyclopentylamino)-1-(2-furyl)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]-2-furancarboxamide
  • N-[2-[[2-(cyclopentylamino)-1-(2-furyl)-2-keto-ethyl]-(2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-keto-ethyl]-2-furamide
  • N-[2-[[2-(cyclopentylamino)-1-furan-2-yl-2-oxo-ethyl]-(2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxo-ethyl]furan-2-carboxamide
  • Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-furan-2-yl-methyl)-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-carbamoyl]-methyl}-amide
  • MLS000031811
  • SMR000005163
  • ASN 05583581

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0006 0.1291
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0006 0.1291
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0006 0.0249
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.0045 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0006 0.0249
Onchocerca volvulus Huntingtin homolog 0.0126 0.0121 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0006 0.1291
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0006 0.1291
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0006 0.1291
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0006 0.1291
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0006 0.1291
Loa Loa (eye worm) hypothetical protein 0.0126 0.0121 0.5158
Schistosoma mansoni smad1 5 8 and 0.0008 0.0002 0.0425
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0045 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0006 0.1291
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0006 0.0249
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0006 0.1291
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0006 0.1291
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0045 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0045 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0045 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0006 0.1291
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0002 0.0425
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0006 0.1291
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0002 0.0082
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0006 0.1291
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0006 0.1291
Brugia malayi steroid hormone receptor 0.0012 0.0006 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0006 0.0249
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0045 0.5
Brugia malayi follicle stimulating hormone receptor 0.0238 0.0234 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0002 0.0425
Brugia malayi MH1 domain containing protein 0.0008 0.0002 0.0082
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0006 0.1291
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0006 0.0249
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0006 0.1291
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.0045 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0006 0.1291
Brugia malayi MAP kinase sur-1 0.0051 0.0045 0.1929
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.0045 0.5
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.9895 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0006 0.0249
Brugia malayi ecdysteroid receptor 0.0012 0.0006 0.0249
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0006 0.1291
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.0117 0.5019
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0045 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0006 0.1291
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0006 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0006 0.0249
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0045 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0006 0.0249
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0006 0.0249
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0045 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0002 0.0425
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0045 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0006 0.0249
Brugia malayi Smad1 0.0008 0.0002 0.0082
Schistosoma mansoni Smad4 0.0008 0.0002 0.0425
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0006 0.1291
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0045 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0006 0.0249
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0045 0.5
Brugia malayi MH1 domain containing protein 0.0008 0.0002 0.0082
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0006 0.1291
Echinococcus granulosus Smad4 0.0008 0.0002 0.0425
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0045 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0006 0.1291
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0006 0.0249
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0006 0.0249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0006 0.0249
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.0045 0.5
Echinococcus granulosus smad 0.0008 0.0002 0.0425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0006 0.0249
Echinococcus multilocularis Smad4 0.0008 0.0002 0.0425
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0006 0.1291
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0002 0.0425
Loa Loa (eye worm) hypothetical protein 0.0126 0.0121 0.5158
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0002 0.0425
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0006 0.0249
Mycobacterium ulcerans TetR family transcriptional regulator 0.9895 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0006 0.0249
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0006 0.1291
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0006 0.1291
Schistosoma mansoni smad 0.0008 0.0002 0.0425
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0006 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0006 0.0249
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 0.0234 1
Mycobacterium ulcerans AcrR family transcriptional regulator 0.9895 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0045 0.1929
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0006 0.0249
Echinococcus multilocularis smad 0.0008 0.0002 0.0425
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0006 0.1291
Brugia malayi hypothetical protein 0.0126 0.0121 0.5158
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0045 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.0117 0.5019
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0002 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0006 0.0249
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0006 0.1291
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0006 0.0249
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0006 0.1291
Mycobacterium ulcerans transcriptional regulator 0.9895 1 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0002 0.0425
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0249
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0006 0.1291
Brugia malayi nuclear receptor NHR-88 0.0012 0.0006 0.0249
Brugia malayi MH2 domain containing protein 0.0008 0.0002 0.0082
Brugia malayi MH2 domain containing protein 0.0122 0.0117 0.5019
Onchocerca volvulus Huntingtin homolog 0.0126 0.0121 1
Brugia malayi nuclear hormone receptor 0.0012 0.0006 0.0249
Loa Loa (eye worm) Smad1 0.0008 0.0002 0.0082
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0006 0.0249
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0006 0.1291
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0045 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0006 0.1291
Trypanosoma brucei protein kinase, putative 0.0051 0.0045 0.5
Brugia malayi MH2 domain containing protein 0.0008 0.0002 0.0082
Schistosoma mansoni smad1 5 8 and 0.0008 0.0002 0.0425

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8275 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 29.0929 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) = 100 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

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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