Detailed information for compound 316272

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.866 | Formula: C19H24ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 3.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=O)CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)C1CCCC1
  • InChi: 1S/C19H24ClN3O2/c1-2-9-23(15-5-3-4-6-15)18(24)12-21-19(25)17-11-13-10-14(20)7-8-16(13)22-17/h7-8,10-11,15,22H,2-6,9,12H2,1H3,(H,21,25)
  • InChiKey: XUXSSEOXGMXCQS-UHFFFAOYSA-N  

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
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
Trichomonas vaginalis glycogen phosphorylase, putative 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
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum 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
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni 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
Onchocerca volvulus Glycogen phosphorylase homolog 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 granulosus glycogen phosphorylase 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
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
Entamoeba histolytica glycogen phosphorylase, putative 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
Schistosoma japonicum Glycogen phosphorylase, brain form, putative 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
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999

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
Giardia lamblia Glycogen phosphorylase 0.013 0.0522 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.013 0.0522 0.0522
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 0.0522 0.0522
Brugia malayi Immunoglobulin I-set domain containing protein 0.0507 0.2504 0.2504
Echinococcus granulosus twitchin 0.0039 0.0042 0.0042
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.0522 0.5
Echinococcus multilocularis roundabout 2 0.0049 0.0095 0.0095
Echinococcus multilocularis dihydrofolate reductase 0.1931 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0779 0.3938 0.5
Echinococcus granulosus dihydrofolate reductase 0.1931 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.0522 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0041 0.0054 0.0054
Chlamydia trachomatis dihydrofolate reductase 0.1931 1 1
Echinococcus granulosus roundabout 2 0.0049 0.0095 0.0095
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.0522 0.5
Echinococcus multilocularis glycogen phosphorylase 0.013 0.0522 0.0522
Brugia malayi Dihydrofolate reductase 0.1931 1 1
Brugia malayi carbohydrate phosphorylase 0.013 0.0522 0.0522
Echinococcus multilocularis glycogen phosphorylase 0.013 0.0522 0.0522
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0779 0.3938 0.5
Onchocerca volvulus 0.0463 0.2271 0.9685
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1931 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0779 0.3938 0.5
Schistosoma mansoni nephrin 0.0039 0.0042 0.0042
Echinococcus granulosus neuroglian 0.0039 0.0042 0.0042
Schistosoma mansoni glycogen phosphorylase 0.0056 0.0133 0.0133
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0507 0.2504 0.2504
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1931 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0054 0.0054
Schistosoma mansoni dihydrofolate reductase 0.1931 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.0522 1
Schistosoma mansoni cell adhesion molecule 0.0041 0.0054 0.0054
Schistosoma mansoni glycogen phosphorylase 0.013 0.0522 0.0522
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0779 0.3938 0.5
Echinococcus multilocularis neuroglian 0.0039 0.0042 0.0042
Echinococcus granulosus glycogen phosphorylase 0.013 0.0522 0.0522
Loa Loa (eye worm) hypothetical protein 0.0049 0.0095 0.0095
Schistosoma mansoni glycogen phosphorylase 0.013 0.0522 0.0522
Loa Loa (eye worm) hypothetical protein 0.0049 0.0095 0.0095
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.0522 0.0522
Loa Loa (eye worm) dihydrofolate reductase 0.1931 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1931 1 1
Echinococcus granulosus glycogen phosphorylase 0.013 0.0522 0.0522
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0779 0.3938 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0779 0.3938 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0474 0.2328 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Inhibitory concentration against human SK-Hep-1 cells (hepatoma cell line); ND=Not determined ChEMBL. 15603973
IC50 (binding) = 0.34 uM Inhibitory concentration against glycogen phosphorylase ChEMBL. 15603973
IC50 (binding) = 0.34 uM Inhibitory concentration against glycogen phosphorylase ChEMBL. 15603973

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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