Detailed information for compound 983008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.563 | Formula: C28H31N3O5
  • H donors: 4 H acceptors: 4 LogP: 4.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(C)cc(cc1C)C)Nc1cc2ccccc2cc1C(=O)NC(C1CCOCC1)C(=O)O
  • InChi: 1S/C28H31N3O5/c1-16-12-17(2)24(18(3)13-16)31-28(35)29-23-15-21-7-5-4-6-20(21)14-22(23)26(32)30-25(27(33)34)19-8-10-36-11-9-19/h4-7,12-15,19,25H,8-11H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)
  • InChiKey: FILJYSXRNCVZKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphorylase, glycogen, liver Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus Glycosyl transferase family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Loa Loa (eye worm) glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis Glycosyl transferase, family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi carbohydrate phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum Glycogen phosphorylase, brain form, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.7129 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Brugia malayi Peroxidasin 0.0172 1 1
Brugia malayi carbohydrate phosphorylase 0.013 0.7129 0.7129
Echinococcus multilocularis peroxidasin 0.0172 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Brugia malayi Animal haem peroxidase family protein 0.0172 1 1
Brugia malayi Blistered cuticle protein 3 0.0172 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Onchocerca volvulus Peroxidase homolog 0.0172 1 1
Brugia malayi Animal haem peroxidase family protein 0.0172 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.7129 0.5
Schistosoma mansoni glycogen phosphorylase 0.013 0.7129 0.6407
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Onchocerca volvulus Dual oxidase homolog 0.0172 1 1
Onchocerca volvulus 0.0172 1 1
Chlamydia trachomatis glycogen phosphorylase 0.013 0.7129 0.5
Onchocerca volvulus Peroxidasin homolog 0.0172 1 1
Echinococcus granulosus peroxidasin 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Onchocerca volvulus Peroxidase homolog 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Giardia lamblia Glycogen phosphorylase 0.013 0.7129 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0172 1 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0056 0.201 0.5
Onchocerca volvulus 0.0172 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.7129 1
Onchocerca volvulus 0.0172 1 1
Schistosoma mansoni peroxidasin 0.0172 1 1
Brugia malayi Animal haem peroxidase family protein 0.0172 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0056 0.201 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0172 1 1
Schistosoma mansoni glycogen phosphorylase 0.013 0.7129 0.6407
Schistosoma mansoni peroxidasin 0.0172 1 1
Onchocerca volvulus Peroxidasin homolog 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0172 1 1
Brugia malayi Animal haem peroxidase family protein 0.0172 1 1
Brugia malayi Animal haem peroxidase family protein 0.0172 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.7129 0.7129
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.7129 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 97 nM Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose ChEMBL. 19095442
IC50 (ADMET) = 2400 nM Inhibition of CYP2C9 ChEMBL. 19095442
IC50 (binding) = 4873 nM Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis ChEMBL. 19095442

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

1 literature reference was collected for this gene.

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