TDR Targets

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

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 %

Ranking Plot

Putative Targets List

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

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

ChEMBL: CHEMBL256382

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 519836