Detailed information for compound 1289772

Basic information

Technical information
  • TDR Targets ID: 1289772
  • Name: 4-(7-fluoro-4-oxopyrrolo[2,1-c]quinoxalin-5-y l)-N-[(3-methylphenyl)methyl]butanamide
  • MW: 391.438 | Formula: C23H22FN3O2
  • H donors: 1 H acceptors: 2 LogP: 3.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccc(c1)C)CCCn1c(=O)c2cccn2c2c1cc(F)cc2
  • InChi: 1S/C23H22FN3O2/c1-16-5-2-6-17(13-16)15-25-22(28)8-4-12-27-21-14-18(24)9-10-19(21)26-11-3-7-20(26)23(27)29/h2-3,5-7,9-11,13-14H,4,8,12,15H2,1H3,(H,25,28)
  • InChiKey: GQOSTJBGEDFPPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(7-fluoro-4-oxo-pyrrolo[2,1-c]quinoxalin-5-yl)-N-[(3-methylphenyl)methyl]butanamide
  • 4-(7-fluoro-4-oxo-5-pyrrolo[2,1-c]quinoxalinyl)-N-[(3-methylphenyl)methyl]butanamide
  • 4-(7-fluoro-4-keto-pyrrolo[2,1-c]quinoxalin-5-yl)-N-(3-methylbenzyl)butyramide
  • E228-2737
  • NCGC00121420-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0287 0.0287
Echinococcus multilocularis expressed protein 0.0009 0.0394 0.0287
Schistosoma mansoni hypothetical protein 0.0017 0.111 0.111
Schistosoma mansoni ferritin light chain 0.0009 0.0394 0.0394
Schistosoma mansoni ferritin 0.0009 0.0394 0.0394
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.1345 0.1249
Brugia malayi Latrophilin receptor protein 2 0.0017 0.111 0.1862
Echinococcus multilocularis lamin dm0 0.0033 0.2446 0.2362
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0006 0.011 0.011
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.111 0.1862
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0454 0.0348
Echinococcus multilocularis lamin 0.0033 0.2446 0.2362
Echinococcus multilocularis GPCR, family 2 0.0017 0.111 0.1011
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0.0394 0.5
Onchocerca volvulus 0.002 0.1345 0.5288
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.1345 0.1249
Loa Loa (eye worm) histone methyltransferase 0.001 0.0454 0.0641
Schistosoma mansoni hypothetical protein 0.0017 0.111 0.111
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.111 0.1011
Loa Loa (eye worm) hypothetical protein 0.0032 0.2394 0.4253
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.1345 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0454 0.0348
Onchocerca volvulus 0.0033 0.2446 1
Schistosoma mansoni polycystin 1-related 0.002 0.1345 0.1345
Schistosoma mansoni tar DNA-binding protein 0.0067 0.5481 0.5481
Brugia malayi CXXC zinc finger family protein 0.0031 0.2343 0.4157
Brugia malayi TAR-binding protein 0.0067 0.5481 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1128 0.1896
Loa Loa (eye worm) hypothetical protein 0.0015 0.0926 0.1519
Schistosoma mansoni tar DNA-binding protein 0.0067 0.5481 0.5481
Schistosoma mansoni hypothetical protein 0.0006 0.011 0.011
Echinococcus granulosus intermediate filament protein 0.0033 0.2446 0.2362
Brugia malayi Cytochrome P450 family protein 0.0025 0.1762 0.3075
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2446 0.435
Echinococcus granulosus lamin 0.0033 0.2446 0.2362
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.1345 0.1249
Treponema pallidum bacterioferrin (TpF1) 0.0009 0.0394 0.5
Onchocerca volvulus 0.0031 0.2343 0.9557
Schistosoma mansoni hypothetical protein 0.0037 0.2853 0.2853
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0287 0.0179
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.111 0.1011
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0009 0.0394 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.5481 0.5431
Echinococcus multilocularis cpg binding protein 0.0033 0.2498 0.2415
Loa Loa (eye worm) hypothetical protein 0.002 0.1345 0.23
Schistosoma mansoni rab6-interacting 0.002 0.1345 0.1345
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.111 0.1862
Loa Loa (eye worm) RNA binding protein 0.0067 0.5481 1
Loa Loa (eye worm) hypothetical protein 0.002 0.1345 0.23
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.2853 0.5107
Schistosoma mansoni tar DNA-binding protein 0.0067 0.5481 0.5481
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.5481 1
Brugia malayi hypothetical protein 0.002 0.1345 0.23
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0978 0.0877
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.1762 0.3075
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.2343 0.4157
Schistosoma mansoni rab6-interacting 0.002 0.1345 0.1345
Schistosoma mansoni tar DNA-binding protein 0.0067 0.5481 0.5481
Echinococcus granulosus expressed protein 0.0009 0.0394 0.0287
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.4355 0.7903
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0978 0.0877
Schistosoma mansoni hypothetical protein 0.0017 0.111 0.111
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0287 0.0179
Schistosoma mansoni ferritin light chain 0.0009 0.0394 0.0394
Schistosoma mansoni cpg binding protein 0.0033 0.2498 0.2498
Schistosoma mansoni intermediate filament proteins 0.0033 0.2446 0.2446
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.4355 0.7903
Schistosoma mansoni cpg binding protein 0.0031 0.2343 0.2343
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0.0394 0.5
Schistosoma mansoni apoferritin-2 0.0009 0.0394 0.0394
Trichomonas vaginalis ferritin, putative 0.0009 0.0394 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0287 0.0179
Schistosoma mansoni lipoxygenase 0.0083 0.6873 0.6873
Mycobacterium ulcerans bacterioferritin BfrA 0.0009 0.0394 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.4355 0.7903
Brugia malayi intermediate filament protein 0.0033 0.2446 0.435
Brugia malayi Doublecortin family protein 0.002 0.1345 0.23
Echinococcus granulosus GPCR family 2 0.0017 0.111 0.1011
Schistosoma mansoni ferritin 0.0009 0.0394 0.0394
Echinococcus granulosus cpg binding protein 0.0033 0.2498 0.2415
Mycobacterium ulcerans bacterioferritin BfrB 0.0009 0.0394 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2446 0.435
Schistosoma mansoni ferritin 0.0009 0.0394 0.0394
Schistosoma mansoni ferritin 0.0009 0.0394 0.0394
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.1345 0.1249
Onchocerca volvulus 0.002 0.1345 0.5288
Schistosoma mansoni hypothetical protein 0.002 0.1345 0.1345
Echinococcus multilocularis musashi 0.0033 0.2446 0.2362
Schistosoma mansoni tar DNA-binding protein 0.0067 0.5481 0.5481
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.4355 0.7903
Schistosoma mansoni lamin 0.0033 0.2446 0.2446
Onchocerca volvulus 0.0033 0.2446 1
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0006 0.011 0.011
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.5408 0.5408
Echinococcus multilocularis ferritin 0.0009 0.0394 0.0287
Loa Loa (eye worm) hypothetical protein 0.0017 0.111 0.1862
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.1345 0.1249
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0006 0.011 0.011
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.111 0.1011
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.1345 0.1249
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.111 0.1011
Schistosoma mansoni cpg binding protein 0.0033 0.2498 0.2498
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0006 0.011 0.011
Schistosoma mansoni hypothetical protein 0.0006 0.011 0.011
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0287 0.0179
Loa Loa (eye worm) hypothetical protein 0.0033 0.2446 0.435
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.4789 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0926 0.1519
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0009 0.0394 0.5
Echinococcus multilocularis RUN 0.002 0.1345 0.1249
Schistosoma mansoni loxhd1 0.002 0.1345 0.1345
Brugia malayi hypothetical protein 0.002 0.1345 0.23
Echinococcus multilocularis tar DNA binding protein 0.0067 0.5481 0.5431
Loa Loa (eye worm) hypothetical protein 0.0037 0.2853 0.5107
Schistosoma mansoni lamin 0.0033 0.2446 0.2446
Echinococcus granulosus ferritin 0.0009 0.0394 0.0287
Schistosoma mansoni hypothetical protein 0.0017 0.111 0.111
Echinococcus granulosus lamin dm0 0.0033 0.2446 0.2362
Loa Loa (eye worm) TAR-binding protein 0.0067 0.5481 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.5481 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.1128 0.1896
Plasmodium falciparum LCCL domain-containing protein 0.002 0.1345 0.5
Brugia malayi RNA binding protein 0.0067 0.5481 1
Loa Loa (eye worm) doublecortin family protein 0.002 0.1345 0.23
Echinococcus granulosus RUN 0.002 0.1345 0.1249
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0443 0.062
Loa Loa (eye worm) hypothetical protein 0.0016 0.0978 0.1616
Schistosoma mansoni apoferritin-2 0.0009 0.0394 0.0394
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2446 0.435

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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