TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.418 | Formula: C19H23N5O3
H donors: 3 H acceptors: 5 LogP: 1.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCC1CC(C(O1)n1cnc2c1ncnc2N[C@H](Cc1ccccc1)C)O
InChi: 1S/C19H23N5O3/c1-12(7-13-5-3-2-4-6-13)23-17-16-18(21-10-20-17)24(11-22-16)19-15(26)8-14(9-25)27-19/h2-6,10-12,14-15,19,25-26H,7-9H2,1H3,(H,20,21,23)/t12-,14?,15?,19?/m0/s1
InChiKey: BFXHWITVJAUCOT-BGKUVQOXSA-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

No curated genes were found associated with this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0574	0.3045	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0546	0.2794	0.4347
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0952	0.6415	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0723	0.4375	0.6815
Loa Loa (eye worm)	hypothetical protein	0.0313	0.0721	0.0822
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1355	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0952	0.6415	1
Loa Loa (eye worm)	hypothetical protein	0.0313	0.0721	0.0822
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0952	0.6415	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0304	0.0646	0.0994
Onchocerca volvulus		0.0546	0.2794	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0403	0.1522	0.2362
Loa Loa (eye worm)	phosphatidylinositol 3	0.1206	0.867	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0313	0.0721	0.1111
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0304	0.0646	0.0994
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0533	0.2686	0.1902
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0363	0.117	0.0224
Loa Loa (eye worm)	phosphatidylinositol 3	0.0269	0.0333	0.0373
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0952	0.6415	1
Onchocerca volvulus		0.0313	0.0721	0.2556
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0384	0.1355	0.123
Loa Loa (eye worm)	hypothetical protein	0.0546	0.2794	0.3215
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0952	0.6415	1
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0546	0.2794	0.4347
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0313	0.0721	0.1111
Onchocerca volvulus		0.0546	0.2794	1
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0363	0.117	0.4167
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0313	0.0721	0.0822
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0313	0.0721	0.0822
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0533	0.2686	0.4178
Loa Loa (eye worm)	hypothetical protein	0.0313	0.0721	0.0822
Brugia malayi	hypothetical protein	0.0313	0.0721	0.1111
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0546	0.2794	0.3215
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0952	0.6415	1
Onchocerca volvulus		0.0546	0.2794	1
Brugia malayi	sulfakinin receptor protein	0.0259	0.0246	0.037
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0304	0.0646	0.0994
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0363	0.117	0.056
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0304	0.0646	0.5
Loa Loa (eye worm)	hypothetical protein	0.0259	0.0246	0.0273
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0803	0.5084	0.7694
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0952	0.6415	1
Onchocerca volvulus		0.0313	0.0721	0.2556
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0	0.5
Brugia malayi	Peptidase family M28 containing protein	0.0363	0.117	0.1811
Onchocerca volvulus		0.0546	0.2794	1
Onchocerca volvulus		0.0546	0.2794	1
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0546	0.2794	0.4347
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0363	0.117	0.0224
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0304	0.0646	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0363	0.117	0.134
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1355	1	1
Loa Loa (eye worm)	hypothetical protein	0.0313	0.0721	0.0822
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0917	0.6101	0.9457
Onchocerca volvulus		0.0546	0.2794	1
Onchocerca volvulus		0.0546	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0313	0.0721	0.0822
Brugia malayi	hypothetical protein	0.0259	0.0246	0.037
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0313	0.0721	0.1111
Brugia malayi	hypothetical protein	0.0313	0.0721	0.1111
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0533	0.2686	0.1902
Loa Loa (eye worm)	hypothetical protein	0.0419	0.1666	0.1913
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0304	0.0646	0.0994
Entamoeba histolytica	hypothetical protein	0.0803	0.5084	0.7694
Onchocerca volvulus		0.0546	0.2794	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0723	0.4375	0.6815
Loa Loa (eye worm)	hypothetical protein	0.0533	0.2686	0.309

Activities

Activity type	Activity value	Assay description	Source	Reference
GTP shift (functional)	= 2.1	GTP shift was determined in rat	ChEMBL.	7562934
Ki (binding)	= 8.26 uM	Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]-DPCPX as radioligand	ChEMBL.	7562934
Ki (binding)	= 17.5 uM	Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand	ChEMBL.	7562934
Ki (binding)	= 57.2 uM	Binding affinity against Adenosine A2A receptor by using [3H]-CGS-21,680 as radioligand	ChEMBL.	7562934

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: 314032

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 224324