TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.445 | Formula: C22H20N8O4
H donors: 2 H acceptors: 5 LogP: 2.44 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCNc1n(C)nc2c1c1nc(nn1c(n2)NC(=O)Cc1ccc2c(c1)OCO2)c1ccco1
InChi: 1S/C22H20N8O4/c1-3-23-20-17-19(27-29(20)2)26-22(30-21(17)25-18(28-30)14-5-4-8-32-14)24-16(31)10-12-6-7-13-15(9-12)34-11-33-13/h4-9,23H,3,10-11H2,1-2H3,(H,24,26,27,31)
InChiKey: LFBRGRYXSNFOQV-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b 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 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein	0.0021	0	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0038	0.2174	1
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0038	0.2174	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0038	0.2174	1
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0038	0.2174	1
Brugia malayi	Cation transporter family protein	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0023	0.0252	0.5
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0038	0.2174	1
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0038	0.2174	0.2174
Brugia malayi	Cation transporter family protein	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0038	0.2174	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0038	0.2174	1
Onchocerca volvulus		0.0038	0.2174	1
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0038	0.2174	1
Echinococcus granulosus	glycine receptor subunit beta	0.0038	0.2174	1
Onchocerca volvulus		0.0038	0.2174	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0038	0.2174	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0038	0.2174	0.2174
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.2174	1
Echinococcus granulosus	tissue type plasminogen activator	0.0023	0.0252	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0102	1	1
Onchocerca volvulus		0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0252	0.0252
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0038	0.2174	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0038	0.2174	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0038	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0038	0.2174	0.2174
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0038	0.2174	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0038	0.2174	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0038	0.2174	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0023	0.0252	0.0252
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0038	0.2174	1
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0038	0.2174	1
Echinococcus granulosus	glycine receptor subunit beta	0.0038	0.2174	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0023	0.0252	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0038	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0038	0.2174	1
Toxoplasma gondii	hypothetical protein	0.0102	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0102	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.2174	1
Brugia malayi	Kringle domain containing protein	0.0023	0.0252	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Loa Loa (eye worm)	ACC-1 protein	0.0038	0.2174	0.2174
Onchocerca volvulus		0.0023	0.0252	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0038	0.2174	1
Onchocerca volvulus		0.0038	0.2174	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0038	0.2174	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0023	0.0252	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Onchocerca volvulus	Putative nachr subunit	0.0038	0.2174	1
Echinococcus granulosus	nAChR subunit	0.0038	0.2174	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0038	0.2174	0.2174
Onchocerca volvulus		0.0038	0.2174	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0038	0.2174	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0102	1	1
Schistosoma mansoni	hypothetical protein	0.0023	0.0252	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0038	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0038	0.2174	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0038	0.2174	1
Echinococcus multilocularis	nAChR subunit	0.0038	0.2174	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0038	0.2174	1
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Loa Loa (eye worm)	ACC-1 protein	0.0038	0.2174	0.2174
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0038	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0038	0.2174	1
Onchocerca volvulus		0.0038	0.2174	1
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Loa Loa (eye worm)	LGC-31 protein	0.0038	0.2174	0.2174
Leishmania major	hypothetical protein, conserved	0.0023	0.0252	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0038	0.2174	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0038	0.2174	0.2174
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0038	0.2174	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0038	0.2174	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0038	0.2174	1
Schistosoma mansoni	nAChR subunit	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0038	0.2174	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2174	0.2174
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0038	0.2174	0.2174
Brugia malayi	Protein kinase domain containing protein	0.0023	0.0252	0.1158
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0038	0.2174	1
Brugia malayi	Cation transporter family protein	0.0038	0.2174	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0038	0.2174	1
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0038	0.2174	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0038	0.2174	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0023	0.0252	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 61 nM	Displacement of [3H]- SCH-58,261 binding at human Adenosine A2A receptor expressed in CHO cells	ChEMBL.	12646033
Ki (binding)	= 61 nM	Displacement of [3H]- SCH-58,261 binding at human Adenosine A2A receptor expressed in CHO cells	ChEMBL.	12646033
Ki (binding)	= 65 nM	Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK-293 cells	ChEMBL.	12646033
Ki (binding)	= 65 nM	Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK-293 cells	ChEMBL.	12646033
Ki (binding)	= 136 nM	Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells	ChEMBL.	12646033
Ki (binding)	= 136 nM	Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells	ChEMBL.	12646033
Ki (binding)	= 183 nM	Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells	ChEMBL.	12646033
Ki (binding)	= 183 nM	Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells	ChEMBL.	12646033

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: CHEMBL22085
PubChem: 11091783

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 26182