Detailed information for compound 519836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.457 | Formula: C21H17N5O2S
  • H donors: 1 H acceptors: 5 LogP: 2.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(=O)Nc1nc(nc(c1)c1nccs1)c1ccccn1
  • InChi: 1S/C21H17N5O2S/c1-28-15-7-5-14(6-8-15)12-19(27)25-18-13-17(21-23-10-11-29-21)24-20(26-18)16-4-2-3-9-22-16/h2-11,13H,12H2,1H3,(H,24,25,26,27)
  • InChiKey: HSMSMAGPIWGXBI-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 adenosine A2a receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0062 0.2403 0.1689
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0051 0.1597 0.0808
Trichomonas vaginalis vacuolar proton ATPase subunit A4, putative 0.0041 0.0859 0.0859
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0073 0.3229 1
Echinococcus granulosus nervana 2 0.0062 0.2403 0.1689
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0051 0.1597 0.0808
Echinococcus multilocularis nervana 2 0.0062 0.2403 0.1689
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0051 0.1597 0.0808
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0062 0.2403 0.1689
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0051 0.1597 0.0808
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0051 0.1597 0.1597
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0051 0.1597 0.0808
Treponema pallidum V-type ATP synthase subunit B 0.0165 1 1
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0051 0.1597 0.0808
Echinococcus granulosus nervana 2 0.0062 0.2403 0.1689
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0051 0.1597 0.0808
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0051 0.1597 0.0808
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0165 1 1
Treponema pallidum V-type ATP synthase subunit B 0.0165 1 1
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0051 0.1597 0.0808
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0073 0.3229 0.5
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0073 0.3229 0.2593
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0062 0.2403 0.1689
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0051 0.1597 0.0808
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0062 0.2403 0.1689
Loa Loa (eye worm) hypothetical protein 0.0062 0.2403 0.1689
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0051 0.1597 0.0808
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0165 1 1
Leishmania major ATPase alpha subunit 0.0044 0.1096 0.0259
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0073 0.3229 0.5
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0073 0.3229 1
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0165 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0062 0.2403 0.1689
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0051 0.1597 0.0808
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0062 0.2403 0.1689
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0165 1 1
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0051 0.1597 0.0808
Plasmodium vivax ATP synthase alpha chain, putative 0.0073 0.3229 0.2593
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0041 0.0859 0.0859
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0051 0.1597 0.0808
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0165 1 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0062 0.2403 0.1689
Echinococcus granulosus nervana 2 0.0062 0.2403 0.1689
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0165 1 1
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0041 0.0859 0.0859
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0073 0.3229 0.2593
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0051 0.1597 0.0808
Leishmania major ATPase beta subunit, putative 0.0051 0.1597 0.0808
Echinococcus multilocularis nervana 2 0.0062 0.2403 0.1689
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0062 0.2403 0.1689
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0165 1 1
Loa Loa (eye worm) vacuolar H ATPase family member 0.0051 0.1597 0.0808
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0051 0.1597 0.1597
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0062 0.2403 0.1689
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0073 0.3229 0.5
Leishmania major ATPase alpha subunit 0.0044 0.1096 0.0259
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0051 0.1597 0.0808
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0051 0.1597 0.0808
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0044 0.1096 0.0259
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0073 0.3229 0.2593
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0073 0.3229 0.2593
Leishmania major ATPase beta subunit, putative 0.0051 0.1597 0.0808
Plasmodium falciparum V-type proton ATPase subunit B 0.0165 1 1
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0041 0.0859 0.0859
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0073 0.3229 1
Echinococcus multilocularis nervana 2 0.0062 0.2403 0.1689
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0062 0.2403 0.1689
Leishmania major vacuolar ATP synthase subunit b, putative 0.0165 1 1
Chlamydia trachomatis V-type ATP synthase subunit B 0.0165 1 1
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0165 1 1
Schistosoma mansoni transmemberane protein 0.0062 0.2403 0.1689
Schistosoma mansoni ATP synthase beta subunit 0.0051 0.1597 0.0808
Trichomonas vaginalis ATP synthase, putative 0.0165 1 1
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0041 0.0859 0.0859
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0062 0.2403 0.1689
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0073 0.3229 0.2593
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0165 1 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0044 0.1096 0.0259
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0062 0.2403 0.1689
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0051 0.1597 0.0808
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0051 0.1597 0.0808
Loa Loa (eye worm) hypothetical protein 0.0062 0.2403 0.1689
Giardia lamblia Vacuolar ATP synthase subunit B 0.0165 1 1
Echinococcus multilocularis nervana 2 0.0062 0.2403 0.1689
Echinococcus granulosus nervana 2 0.0062 0.2403 0.1689
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0165 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0073 0.3229 0.5
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0165 1 1
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0051 0.1597 0.0808

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 nM Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells ChEMBL. 18249540
Ki (binding) = 1 nM Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells ChEMBL. 18249540
Selectivity ratio (binding) = 18 Selectivity for human adenosine A2A receptor over human adenosine A1 receptor ChEMBL. 18249540

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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