TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.541 | Formula: C20H29N5O3S
H donors: 3 H acceptors: 5 LogP: 2.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1C[C@@H]2C[C@@H]1CC2
InChi: 1S/C20H29N5O3S/c1-2-5-29-8-14-16(26)17(27)20(28-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-11-3-4-12(13)6-11/h9-14,16-17,20,26-27H,2-8H2,1H3,(H,21,22,24)/t11-,12-,13-,14+,16+,17+,20+/m0/s1
InChiKey: UXEKPQOQDUSCTH-AKFWKBCCSA-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

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	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Mycobacterium leprae	Conserved hypothetical protein	0.0443	0.5483	0.5922
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0181	0.2159	0.2777
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0623	0.7772	1
Loa Loa (eye worm)	oxidoreductase	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Onchocerca volvulus		0.0623	0.7772	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase	0.0623	0.7772	0.7772
Plasmodium falciparum	aldehyde reductase, putative	0.0181	0.2159	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Loa Loa (eye worm)	oxidoreductase	0.0623	0.7772	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0623	0.7772	1
Brugia malayi	NADH-dependent xylose reductase	0.0181	0.2159	0.2777
Loa Loa (eye worm)	hypothetical protein	0.0623	0.7772	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Loa Loa (eye worm)	oxidoreductase	0.0623	0.7772	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0623	0.7772	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Trypanosoma cruzi	aldo-keto reductase	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Loa Loa (eye worm)	oxidoreductase	0.0623	0.7772	1
Onchocerca volvulus		0.0181	0.2159	0.2777
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0623	0.7772	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0623	0.7772	1
Onchocerca volvulus		0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase	0.0623	0.7772	0.7772
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Echinococcus granulosus	aldo keto reductase	0.0623	0.7772	0.7772
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0623	0.7772	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0623	0.7772	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0181	0.2159	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Onchocerca volvulus		0.0623	0.7772	1
Schistosoma mansoni	aldo-keto reductase	0.0623	0.7772	0.7772
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0623	0.7772	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0181	0.2159	0.2777
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0623	0.7772	1
Echinococcus multilocularis	microtubule associated protein 2	0.0799	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0181	0.2159	0.2159
Echinococcus multilocularis	aldo keto reductase	0.0623	0.7772	0.7772
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Entamoeba histolytica	aldose reductase, putative	0.0623	0.7772	1
Schistosoma mansoni	pol-related	0.0623	0.7772	0.7772
Trichomonas vaginalis	aldo/keto reductase, putative	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Entamoeba histolytica	aldose reductase, putative	0.0623	0.7772	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Schistosoma mansoni	aldo-keto reductase	0.0623	0.7772	0.7772
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase	0.0623	0.7772	0.7772
Toxoplasma gondii	aldose reductase, putative	0.0623	0.7772	1
Trypanosoma brucei	prostaglandin f synthase	0.0623	0.7772	1
Mycobacterium ulcerans	oxidoreductase	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0623	0.7772	0.7772
Trichomonas vaginalis	aldo/keto reductase, putative	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Schistosoma mansoni	microtubule-associated protein tau	0.0799	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Echinococcus granulosus	aldo keto reductase	0.0623	0.7772	0.7772
Onchocerca volvulus		0.0623	0.7772	1
Leishmania major	aldo-keto reductase-like protein	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0181	0.2159	0.5
Echinococcus multilocularis	aldehyde reductase	0.0443	0.5483	0.5483
Onchocerca volvulus		0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase	0.0623	0.7772	0.7772
Echinococcus granulosus	voltage gated potassium channel subunit	0.0181	0.2159	0.2159
Schistosoma mansoni	potassium channel beta	0.0181	0.2159	0.2159
Leishmania major	prostaglandin f synthase, putative	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Entamoeba histolytica	aldose reductase, putative	0.0623	0.7772	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0181	0.2159	0.2159
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0623	0.7772	0.7772
Trypanosoma brucei	aldo-keto reductase, putative	0.0623	0.7772	1
Plasmodium vivax	aldehyde reductase, putative	0.0181	0.2159	0.5
Echinococcus granulosus	hypothetical protein	0.0623	0.7772	0.7772
Giardia lamblia	Aldose reductase	0.0623	0.7772	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0623	0.7772	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0623	0.7772	1
Giardia lamblia	Aldose reductase	0.0623	0.7772	0.5
Loa Loa (eye worm)	oxidoreductase	0.0623	0.7772	1
Onchocerca volvulus		0.0623	0.7772	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0623	0.7772	1
Echinococcus granulosus	aldehyde reductase	0.0443	0.5483	0.5483

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 15 nM	Agonist activity at adenosine A1 receptor (unknown origin) assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells	ChEMBL.	18042389
IC50 (functional)	= 15 nM	Agonist activity at adenosine A1 receptor (unknown origin) assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells	ChEMBL.	18042389
Intrinsic activity (functional)	= 0.92	Intrinsic activity at adenosine A1 receptor (unknown origin) assessed as maximal inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells relative to CPA	ChEMBL.	18042389
Intrinsic activity (functional)	= 0.92	Intrinsic activity at adenosine A1 receptor (unknown origin) assessed as maximal inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells relative to CPA	ChEMBL.	18042389
Ki (binding)	= 383 nM	Displacement of [3H]CPX from adenosine A1 receptor (unknown origin) in DDT1MF-2 cells	ChEMBL.	18042389
Ki (binding)	= 383 nM	Displacement of [3H]CPX from adenosine A1 receptor (unknown origin) in DDT1MF-2 cells	ChEMBL.	18042389
Ratio (binding)	= 1.3	Ratio of Ki to IC50 for adenosine A1 receptor (unknown origin)	ChEMBL.	18042389
Ratio (binding)	= 1.3	Ratio of Ki to IC50 for adenosine A1 receptor (unknown origin)	ChEMBL.	18042389

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: CHEMBL258972

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 516095