Detailed information for compound 616720

Basic information

Technical information
  • TDR Targets ID: 616720
  • Name: 7-chloro-1-(4-methoxyphenyl)-2-(2-morpholin-4 -ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
  • MW: 454.903 | Formula: C24H23ClN2O5
  • H donors: 0 H acceptors: 2 LogP: 2.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1N(CCN2CCOCC2)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Cl
  • InChi: 1S/C24H23ClN2O5/c1-30-17-5-2-15(3-6-17)21-20-22(28)18-14-16(25)4-7-19(18)32-23(20)24(29)27(21)9-8-26-10-12-31-13-11-26/h2-7,14,21H,8-13H2,1H3
  • InChiKey: JCWHGSSXNUDJLI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-chloro-1-(4-methoxyphenyl)-2-(2-morpholinoethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
  • 7-chloro-1-(4-methoxyphenyl)-2-(2-morpholinoethyl)-1H-chromeno[2,3-c]pyrrole-3,9-quinone
  • SMR000320347
  • MLS000419105

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.6468 1
Toxoplasma gondii phosphofructokinase PFKII 0.0035 0 0.5
Brugia malayi phosphofructokinase 0.0131 0.6468 0.5
Brugia malayi 6-phosphofructokinase 0.0131 0.6468 0.5
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.6468 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0035 0 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.6468 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.6468 0.5
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.6468 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.6468 1
Toxoplasma gondii 6-phosphofructokinase 0.0035 0 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.6468 0.5
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0 0.5
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.6468 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0184 1 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0035 0 0.5
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.6468 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.6468 0.6468
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.6468 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 1 1
Mycobacterium ulcerans hypothetical protein 0.0184 1 1
Brugia malayi 6-phosphofructokinase 0.0131 0.6468 0.5
Loa Loa (eye worm) phosphofructokinase 0.0131 0.6468 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.6468 0.6468
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.6468 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.6468 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.6468 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.6468 0.6468
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.6468 0.6468

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 3.7 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.9441 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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