Detailed information for compound 1518866

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.214 | Formula: C16H13Cl2N5
  • H donors: 1 H acceptors: 3 LogP: 4.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1Cl)n1nnnc1N[C@@H]1CCc2c1cccc2
  • InChi: 1S/C16H13Cl2N5/c17-12-6-3-7-14(15(12)18)23-16(20-21-22-23)19-13-9-8-10-4-1-2-5-11(10)13/h1-7,13H,8-9H2,(H,19,20,22)/t13-/m1/s1
  • InChiKey: KOYDWMDBDUGTDQ-CYBMUJFWSA-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
Rattus norvegicus P2X purinoceptor 7 Starlite/ChEMBL References
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
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0026 0.0409 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0026 0.0409 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0378 1 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0126 0.3137 0.751
Brugia malayi Cell death protein 3 precursor 0.0126 0.3137 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.061 0.1462
Loa Loa (eye worm) hypothetical protein 0.0126 0.3137 1
Trichomonas vaginalis hypothetical protein 0.0378 1 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0788 0.1888
Onchocerca volvulus Cell death protein 3 homolog 0.0126 0.3137 1
Brugia malayi hypothetical protein 0.0126 0.3137 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0026 0.0409 0.5
Echinococcus granulosus caspase 2 0.0126 0.3137 0.751
Schistosoma mansoni hypothetical protein 0.0033 0.061 0.1462
Schistosoma mansoni hypothetical protein 0.0033 0.061 0.1462
Loa Loa (eye worm) hypothetical protein 0.0026 0.0409 0.1304
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0026 0.0409 0.0979
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0698 0.2225
Echinococcus granulosus p2X purinoceptor 4 0.0164 0.4176 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.2551 0.8133
Onchocerca volvulus 0.0126 0.3137 1
Schistosoma mansoni hypothetical protein 0.0126 0.3137 0.751
Echinococcus multilocularis p2X purinoceptor 4 0.0164 0.4176 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1653 0.527
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0698 0.1671
Schistosoma mansoni P2X receptor subunit 0.0164 0.4176 1
Schistosoma mansoni P2X receptor subunit 0.0164 0.4176 1
Leishmania major oxidoreductase-like protein 0.0026 0.0409 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0788 0.1888
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0698 0.2225
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.061 0.1462
Schistosoma mansoni caspase-7 (C14 family) 0.0126 0.3137 0.751
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0378 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0378 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0378 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.061 0.1462
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.061 0.1462
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0026 0.0409 0.1304
Schistosoma mansoni hypothetical protein 0.0099 0.2419 0.5791
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0026 0.0409 0.0979
Loa Loa (eye worm) hypothetical protein 0.0104 0.2551 0.8133
Echinococcus granulosus p2X purinoceptor 4 0.0164 0.4176 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0378 1 1
Onchocerca volvulus 0.0026 0.0409 0.1304
Echinococcus granulosus GPCR family 2 0.0033 0.061 0.1462
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0698 0.1671
Loa Loa (eye worm) hypothetical protein 0.0126 0.3137 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0026 0.0409 0.5
Leishmania major pteridine reductase 1 0.0026 0.0409 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0164 0.4176 1
Echinococcus multilocularis caspase 2 0.0126 0.3137 0.751
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.061 0.1946
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0026 0.0409 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.061 0.1946
Schistosoma mansoni hypothetical protein 0.0033 0.061 0.1462
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.1653 0.527
Schistosoma mansoni P2X receptor subunit 0.0164 0.4176 1
Onchocerca volvulus 0.0026 0.0409 0.1304
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.2551 0.8133
Brugia malayi Latrophilin receptor protein 2 0.0033 0.061 0.1946
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0026 0.0409 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0026 0.0409 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.061 0.1462
Loa Loa (eye worm) hypothetical protein 0.0033 0.061 0.1946
Schistosoma mansoni P2X receptor subunit 0.0164 0.4176 1
Echinococcus multilocularis GPCR, family 2 0.0033 0.061 0.1462
Echinococcus multilocularis p2X purinoceptor 4 0.0164 0.4176 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0026 0.0409 0.5
Trypanosoma brucei pteridine reductase 1 0.0026 0.0409 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0026 0.0409 0.1304
Schistosoma mansoni dihydropteridine reductase 0.0026 0.0409 0.0979
Loa Loa (eye worm) retinol dehydrogenase 12 0.0026 0.0409 0.1304
Loa Loa (eye worm) hypothetical protein 0.0031 0.0568 0.181
Echinococcus multilocularis p2X purinoceptor 4 0.0164 0.4176 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0378 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0378 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0026 0.0409 0.1304
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0026 0.0409 0.0979
Schistosoma mansoni hypothetical protein 0.0071 0.1653 0.3958
Loa Loa (eye worm) oxidoreductase 0.0026 0.0409 0.1304
Echinococcus multilocularis apoptotic protease activating factor 1 0.0126 0.3137 0.751
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0026 0.0409 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.2551 0.8133

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.23 Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay ChEMBL. 21536435
IC50 (functional) = 7.8 Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay ChEMBL. 21536435

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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