Detailed information for compound 314120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.879 | Formula: C23H21ClN2
  • H donors: 1 H acceptors: 0 LogP: 4.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CCC1=N[C@@H]([C@@H](N1)c1ccccc1)c1ccccc1
  • InChi: 1S/C23H21ClN2/c24-20-13-7-8-17(16-20)14-15-21-25-22(18-9-3-1-4-10-18)23(26-21)19-11-5-2-6-12-19/h1-13,16,22-23H,14-15H2,(H,25,26)/t22-,23+
  • InChiKey: VADMCVRXWFEDMN-ZRZAMGCNSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 7 Starlite/ChEMBL 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
Brugia malayi carbohydrate phosphorylase 0.0215 0.2901 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Trichomonas vaginalis glycogen phosphorylase, putative 0.0215 0.2901 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0123 0.0718 1
Trypanosoma brucei RNA helicase, putative 0.0515 1 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0215 0.2901 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0123 0.0718 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Onchocerca volvulus Glycogen phosphorylase homolog 0.0215 0.2901 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Schistosoma mansoni purine nucleoside phosphorylase 0.0123 0.0718 0.0718
Loa Loa (eye worm) glycogen phosphorylase 0.0215 0.2901 1
Echinococcus multilocularis glycogen phosphorylase 0.0215 0.2901 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Entamoeba histolytica glycogen phosphorylase, putative 0.0215 0.2901 1
Echinococcus granulosus Glycosyl transferase family 35 0.0215 0.2901 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0215 0.2901 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0215 0.2901 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Schistosoma mansoni glycogen phosphorylase 0.0215 0.2901 0.2901
Schistosoma mansoni glycogen phosphorylase 0.0215 0.2901 0.2901
Echinococcus granulosus glycogen phosphorylase 0.0215 0.2901 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Echinococcus multilocularis glycogen phosphorylase 0.0215 0.2901 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Giardia lamblia Glycogen phosphorylase 0.0215 0.2901 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0123 0.0718 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Chlamydia trachomatis glycogen phosphorylase 0.0215 0.2901 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Schistosoma mansoni purine nucleoside phosphorylase 0.0123 0.0718 0.0718
Echinococcus granulosus glycogen phosphorylase 0.0215 0.2901 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.0718 0.2173

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.9 Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake ChEMBL. 19191585
IC50 (functional) = 0.12 uM Inhibitory concentration against YOPRO-1 dye uptake in U373MG cells stably expressing human P2X purinoceptor 7 using fluorescence assay ChEMBL. 15603968
IC50 (functional) = 0.12 uM Inhibitory concentration against YOPRO-1 dye uptake in U373MG cells stably expressing human P2X purinoceptor 7 using fluorescence assay ChEMBL. 15603968

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15603968

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.