TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 232.278 | Formula: C13H16N2O2
H donors: 1 H acceptors: 0 LogP: 0.3 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)[C@@H]1CO[C@H](CO1)C1=NCCN1
InChi: 1S/C13H16N2O2/c1-2-4-10(5-3-1)11-8-17-12(9-16-11)13-14-6-7-15-13/h1-5,11-12H,6-9H2,(H,14,15)/t11-,12+/m0/s1
InChiKey: MPFNVJVLRBBPHX-NWDGAFQWSA-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	adrenoceptor alpha 2B	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2C	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2A	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0312	0.0414	0.142
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0219	0.0157	0.0157
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0878	0.1964	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0312	0.0414	0.0261
Echinococcus multilocularis	Zinc finger, PHD finger	0.0219	0.0157	0.0157
Trypanosoma cruzi	hypothetical protein, conserved	0.0312	0.0414	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0591	0.1179	0.1181
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0312	0.0414	0.0414
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0312	0.0414	0.0641
Chlamydia trachomatis	SWIB complex protein	0.0878	0.1964	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0312	0.0414	0.0414
Toxoplasma gondii	ran binding protein	0.0312	0.0414	0.142
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.1478	0.3611	0.3509
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1087	0.2538	0.2538
Schistosoma mansoni	zinc finger protein	0.0312	0.0414	0.0414
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0878	0.1964	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0414	0.0414
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0312	0.0414	0.0414
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0561	0.1097	0.2348
Plasmodium vivax	hypothetical protein, conserved	0.0878	0.1964	1
Leishmania major	hypothetical protein, conserved	0.0312	0.0414	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1679	0.416	1
Echinococcus granulosus	ring and YY1 binding protein	0.0312	0.0414	0.0414
Trypanosoma cruzi	hypothetical protein, conserved	0.0312	0.0414	0.0641
Leishmania major	hypothetical protein, conserved	0.0312	0.0414	1
Leishmania major	hypothetical protein, conserved	0.0312	0.0414	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1679	0.416	0.4067
Trypanosoma cruzi	hypothetical protein, conserved	0.0312	0.0414	0.0641
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0561	0.1097	0.2348
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0878	0.1964	0.1964
Echinococcus granulosus	zinc finger protein Ran binding	0.0312	0.0414	0.0414
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0561	0.1097	0.0955
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0561	0.1097	0.2348
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.1629	0.4024	0.966
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0512	0.0961	0.2008
Chlamydia trachomatis	DNA topoisomerase I	0.0878	0.1964	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.1152	0.2717	0.6396
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0414	0.0414
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1679	0.416	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0878	0.1964	0.1964
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1087	0.2538	0.2419
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0312	0.0414	0.0641
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0561	0.1097	0.1097
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0219	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.1147	0.2702	0.2706
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.1152	0.2717	0.6396
Brugia malayi	brahma associated protein 60 kDa	0.0878	0.1964	0.1836
Echinococcus granulosus	tumor protein p63	0.0996	0.2288	0.2288
Echinococcus multilocularis	ring and YY1 binding protein	0.0312	0.0414	0.0414
Schistosoma mansoni	hypothetical protein	0.0878	0.1964	0.1964
Echinococcus multilocularis	SWI:SNF matrix associated	0.0878	0.1964	0.1964
Loa Loa (eye worm)	phosphatidylinositol 3	0.0512	0.0961	0.0962
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0414	0.0414
Schistosoma mansoni	brg-1 associated factor	0.0878	0.1964	0.1964
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0312	0.0414	0.0261
Loa Loa (eye worm)	hypothetical protein	0.3803	0.9984	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0561	0.1097	0.2348
Onchocerca volvulus		0.0878	0.1964	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0312	0.0414	0.273
Schistosoma mansoni	hypothetical protein	0.0878	0.1964	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0414	0.0414
Trypanosoma cruzi	WLM domain containing protein, putative	0.0312	0.0414	0.0641
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	0.1152	0.2717	0.2722
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0312	0.0414	0.142
Trypanosoma cruzi	WLM domain containing protein, putative	0.0312	0.0414	0.0641
Echinococcus multilocularis	zinc finger protein Ran binding	0.0312	0.0414	0.0414
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.1153	0.2718	0.6399
Echinococcus multilocularis	tumor protein p63	0.0996	0.2288	0.2288
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1679	0.416	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0878	0.1964	0.1964
Echinococcus granulosus	Zinc finger RanBP2 type	0.0312	0.0414	0.0414
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1087	0.2538	0.2538
Schistosoma mansoni	RNA binding protein	0.0312	0.0414	0.0414
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1679	0.416	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.1153	0.2718	0.6399
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0878	0.1964	0.1967
Schistosoma mansoni	fusion	0.0312	0.0414	0.0414
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0219	0.0157	0.0157
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0312	0.0414	0.0641
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.081	0.1778	1
Loa Loa (eye worm)	brahma associated protein	0.0878	0.1964	0.1967
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0312	0.0414	0.0261
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0878	0.1964	1
Leishmania major	hypothetical protein, conserved	0.0312	0.0414	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0219	0.0157	0.0157
Trypanosoma brucei	hypothetical protein, conserved	0.0312	0.0414	0.273
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0561	0.1097	0.2348
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.3157	0.8214	0.8214
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0744	0.1598	0.3601
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1679	0.416	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.3157	0.8214	0.8214
Trichomonas vaginalis	conserved hypothetical protein	0.0878	0.1964	0.4515
Entamoeba histolytica	hypothetical protein	0.1336	0.322	0.7652
Brugia malayi	YY1-associated factor 2	0.0312	0.0414	0.0261
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0219	0.0157	0.0157
Echinococcus multilocularis	SWI:SNF matrix associated	0.0878	0.1964	0.1964
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0312	0.0414	0.0261
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1679	0.416	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1336	0.322	0.7652
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0219	0.0157	0.0157
Schistosoma mansoni	hypothetical protein	0.0312	0.0414	0.0414
Schistosoma mansoni	hypothetical protein	0.0878	0.1964	0.1964
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0561	0.1097	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0312	0.0414	0.0414
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0312	0.0414	0.273
Loa Loa (eye worm)	phosphatidylinositol 3	0.2814	0.7274	0.7285
Brugia malayi	SWIB/MDM2 domain containing protein	0.0878	0.1964	0.1836
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0878	0.1964	0.1964
Brugia malayi	brahma associated protein 60 kDa	0.0878	0.1964	0.1836
Leishmania major	hypothetical protein, conserved	0.0312	0.0414	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0312	0.0414	0.0641
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.3157	0.8214	0.8214
Loa Loa (eye worm)	hypothetical protein	0.1087	0.2538	0.2542
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0878	0.1964	1
Trypanosoma brucei	hypothetical protein, conserved	0.0312	0.0414	0.273
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0878	0.1964	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0414	0.0414
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0561	0.1097	0.2348
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0312	0.0414	0.0641

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 5	Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting	ChEMBL.	22370341
Ki (binding)	> 5	Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting	ChEMBL.	22370341
Ki (binding)	= 6.4	Displacement of [3H]RX821002 from human alpha2A adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting	ChEMBL.	22370341
pKb (functional)	< 5	Antagonist activity at human alpha2B adrenergic receptor expressed in CHO cells assessed as inhibition of clonidine-induced extracellular acidification after 30 mins by cytosensor microphysiometry	ChEMBL.	22370341
pKb (functional)	< 5	Antagonist activity at human Alpha-2C adrenergic receptor expressed in CHO cells assessed as inhibition of clonidine-induced extracellular acidification after 30 mins by cytosensor microphysiometry	ChEMBL.	22370341
pKb (functional)	= 6.4	Antagonist activity at human alpha2A adrenergic receptor expressed in CHO cells assessed as inhibition of clonidine-induced extracellular acidification after 30 mins by cytosensor microphysiometry	ChEMBL.	22370341

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: CHEMBL1956902

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 1620602