TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.596 | Formula: C25H31N3O4S
H donors: 0 H acceptors: 0 LogP: 3.9 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1CN1CCN(CC1)C/C(=C/c1cccs1)/C
InChi: 1S/C25H31N3O4S/c1-17(11-18-5-4-10-33-18)14-27-6-8-28(9-7-27)15-24-20-16-31-21-13-23(30-3)22(29-2)12-19(21)25(20)26-32-24/h4-5,10-13,20,24H,6-9,14-16H2,1-3H3/b17-11+/t20-,24-/m0/s1
InChiKey: JPNJJWFOEQLLSP-FJEUJEQTSA-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 2A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2C	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0312	0.0281
Schistosoma mansoni	rab6-interacting	0.0021	0.0141	0.0109
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0312	0.0312
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.0141	0.0141
Brugia malayi	Carboxylesterase family protein	0.0036	0.0424	0.0393
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.096	0.093
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.112	0.112
Echinococcus multilocularis	acetylcholinesterase	0.0213	0.3753	0.3753
Echinococcus multilocularis	RUN	0.0021	0.0141	0.0141
Brugia malayi	Pre-SET motif family protein	0.003	0.0312	0.0281
Schistosoma mansoni	hypothetical protein	0.0545	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.0213	0.3753	0.3753
Onchocerca volvulus		0.0015	0.0032	0.0076
Echinococcus granulosus	RUN	0.0021	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2066	0.2066
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Onchocerca volvulus		0.0073	0.112	0.2648
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0312	0.0312
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0036	0.0424	0.0393
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0015	0.0032	0.0032
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0312	0.0281
Echinococcus granulosus	ecdysone induced protein 78C	0.0015	0.0032	0.0032
Onchocerca volvulus		0.0036	0.0424	0.1004
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.0893	0.0893
Brugia malayi	bHLH-PAS transcription factor	0.0038	0.0466	0.0435
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0059	0.085	0.085
Schistosoma mansoni	loxhd1	0.0021	0.0141	0.0109
Schistosoma mansoni	hypothetical protein	0.0021	0.0141	0.0109
Brugia malayi	hypothetical protein	0.0021	0.0141	0.0109
Mycobacterium leprae	Possible regulatory protein	0.0013	0	0.5
Trichomonas vaginalis	protein phosphatase 2C delta isoform, putative	0.0124	0.2069	0.4894
Onchocerca volvulus		0.0036	0.0424	0.1004
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0015	0.0032	0.0032
Onchocerca volvulus		0.0038	0.0466	0.1103
Onchocerca volvulus		0.0036	0.0424	0.1004
Echinococcus multilocularis	serotonin transporter	0.0073	0.112	0.112
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.003	0.0312	0.0312
Loa Loa (eye worm)	carboxylesterase	0.0213	0.3753	0.3753
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0015	0.0032	0.0032
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0015	0.0032	0.0032
Echinococcus multilocularis	ecdysone induced protein 78C	0.0015	0.0032	0.0032
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0015	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0073	0.112	0.112
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0013	0	0.5
Schistosoma mansoni	single-minded	0.0052	0.0719	0.0689
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.0545	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0141	0.0141
Loa Loa (eye worm)	steroid hormone receptor	0.0015	0.0032	0.0032
Schistosoma mansoni	aryl hydrocarbon receptor	0.0052	0.0719	0.0689
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0015	0.0032	0.0032
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0015	0.0032	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0036	0.0424	0.0424
Schistosoma mansoni	gliotactin	0.0036	0.0424	0.0393
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.0893	0.0893
Brugia malayi	Carboxylesterase family protein	0.0036	0.0424	0.0393
Echinococcus granulosus	neuroligin	0.0036	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0213	0.3753	0.3753
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.0545	1	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.112	0.112
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.112	0.5
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.0141	0.0141
Echinococcus granulosus	serotonin transporter	0.0073	0.112	0.112
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0015	0.0032	0.0032
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0213	0.3753	0.3733
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0141	0.0141
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0312	0.0281
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.0141	0.0141
Plasmodium falciparum	LCCL domain-containing protein	0.0021	0.0141	0.5
Trichomonas vaginalis	protein phosphatase 2C, putative	0.0124	0.2069	0.4894
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.0893	0.8749
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Echinococcus multilocularis	Polycystic kidney disease protein	0.0021	0.0141	0.0141
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0061	0.0893	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Schistosoma mansoni	BC026374 protein (S09 family)	0.0036	0.0424	0.0393
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0312	0.0281
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0036	0.0424	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0073	0.112	0.112
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0015	0.0032	0.0032
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0015	0.0032	0.0032
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0	0.5
Entamoeba histolytica	leucine rich repeat / protein phosphatase 2C domain containing protein	0.0124	0.2069	0.5
Brugia malayi	Carboxylesterase family protein	0.0213	0.3753	0.3733
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0015	0.0032	0.0032
Echinococcus granulosus	BC026374 protein S09 family	0.0036	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Brugia malayi	hypoxia-induced factor 1	0.016	0.2753	0.2729
Loa Loa (eye worm)	hypothetical protein	0.0173	0.3005	0.3005
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0015	0.0032	0.0032
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.096	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.096	1
Onchocerca volvulus		0.0238	0.4228	1
Echinococcus multilocularis	transfer RNA-Lys	0.0038	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Brugia malayi	Doublecortin family protein	0.0021	0.0141	0.0109
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0213	0.3753	0.3753
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0015	0.0032	0.0032
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.112	0.112
Brugia malayi	Carboxylesterase family protein	0.0036	0.0424	0.0393
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0036	0.0424	0.1004
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.0141	0.0141
Onchocerca volvulus		0.0021	0.0141	0.0334
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.112	0.1091
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0061	0.0893	0.8749
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.096	0.093
Echinococcus multilocularis	neuroligin	0.0036	0.0424	0.0424
Echinococcus multilocularis	para nitrobenzyl esterase	0.0036	0.0424	0.0424
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0015	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Onchocerca volvulus		0.0036	0.0424	0.1004
Loa Loa (eye worm)	doublecortin family protein	0.0021	0.0141	0.0141
Schistosoma mansoni	rab6-interacting	0.0021	0.0141	0.0109
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0036	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0292	0.0292
Loa Loa (eye worm)	carboxylesterase	0.0036	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Schistosoma mansoni	lipoxygenase	0.0059	0.085	0.082
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0015	0.0032	0.0032
Plasmodium vivax	SET domain protein, putative	0.003	0.0312	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.096	1
Onchocerca volvulus		0.0021	0.0141	0.0334
Onchocerca volvulus	Protein ultraspiracle homolog	0.0015	0.0032	0.0076
Echinococcus multilocularis	FTZ F1 alpha	0.0015	0.0032	0.0032
Trichomonas vaginalis	protein phosphatase type 2C, putative	0.0124	0.2069	0.4894
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0036	0.0424	0.0393
Echinococcus granulosus	acetylcholinesterase	0.0213	0.3753	0.3753
Schistosoma mansoni	polycystin 1-related	0.0021	0.0141	0.0109
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0015	0.0032	0.0032
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.112	0.112
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0059	0.085	0.085
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0036	0.0424	0.0424
Brugia malayi	PAS domain containing protein	0.0052	0.0719	0.0689
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.112	0.1091
Schistosoma mansoni	acetylcholinesterase	0.0036	0.0424	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Loa Loa (eye worm)	carboxylesterase	0.0036	0.0424	0.0424
Brugia malayi	Carboxylesterase family protein	0.0036	0.0424	0.0393
Echinococcus granulosus	acetylcholinesterase	0.0213	0.3753	0.3753
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.096	0.096
Schistosoma mansoni	hypothetical protein	0.0545	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0015	0.0032	0.0032
Brugia malayi	Carboxylesterase family protein	0.0213	0.3753	0.3733
Echinococcus granulosus	Polycystic kidney disease protein	0.0021	0.0141	0.0141
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0036	0.0424	0.0393
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.3684	0.3684
Trichomonas vaginalis	spcc417.12 protein, putative	0.0036	0.0424	0.1004
Onchocerca volvulus		0.003	0.0312	0.0739
Mycobacterium ulcerans	putative regulatory protein	0.0038	0.0466	0.0781
Echinococcus granulosus	carboxylesterase 5A	0.0213	0.3753	0.3753
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0015	0.0032	0.0032
Echinococcus granulosus	single minded 2	0.0038	0.0466	0.0466
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0073	0.112	0.1091
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.0893	0.8749
Brugia malayi	hypothetical protein	0.0173	0.3005	0.2982
Loa Loa (eye worm)	hypoxia-induced factor 1	0.016	0.2753	0.2753
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0015	0.0032	0.0032
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0312	0.0312
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.096	0.096
Onchocerca volvulus	Bile acid receptor homolog	0.0015	0.0032	0.0076
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.096	1
Schistosoma mansoni	lipoxygenase	0.0021	0.0141	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0213	0.3753	0.3753
Onchocerca volvulus		0.0036	0.0424	0.1004
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0015	0.0032	0.0032
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0	0.5
Brugia malayi	hypothetical protein	0.0021	0.0141	0.0109
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.096	1
Echinococcus granulosus	FTZ F1 alpha	0.0015	0.0032	0.0032
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.0816	0.0816
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0424	0.0424
Echinococcus granulosus	para nitrobenzyl esterase	0.0036	0.0424	0.0424
Echinococcus multilocularis	acetylcholinesterase	0.0213	0.3753	0.3753
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0032	0.0032
Brugia malayi	Pre-SET motif family protein	0.0209	0.3684	0.3664
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.4228	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0061	0.0893	0.0863
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0015	0.0032	0.0032
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.096	1
Brugia malayi	hypothetical protein	0.0036	0.0424	0.0393
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0015	0.0032	0.0032
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.0545	1	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0061	0.0893	0.9302

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.63 mg kg-1	Inhibition ofmedetomidine-induced loss of righting, which evaluates the ability to block central alpha2-adrenoceptor	ChEMBL.	15125959
ED50 (functional)	= 0.63 mg kg-1	Inhibition ofmedetomidine-induced loss of righting, which evaluates the ability to block central alpha2-adrenoceptor	ChEMBL.	15125959
ED50 (functional)	= 5 mg kg-1	Inhibition of p-Chloroamphetamine-induced excitation as inhibition of 5-HT transporter	ChEMBL.	15125959
ED50 (functional)	= 5 mg kg-1	Inhibition of p-Chloroamphetamine-induced excitation as inhibition of 5-HT transporter	ChEMBL.	15125959
Ki (binding)	= 0.2 nM	In vitro binding affinity to human alpha-2C adrenergic receptor	ChEMBL.	15125959
Ki (binding)	= 0.2 nM	In vitro binding affinity to human alpha-2C adrenergic receptor	ChEMBL.	15125959
Ki (binding)	= 1.7 nM	In vitro binding affinity to the human alpha-2A adrenergic receptor	ChEMBL.	15125959
Ki (binding)	= 1.7 nM	In vitro binding affinity to the human alpha-2A adrenergic receptor	ChEMBL.	15125959
Ki (binding)	= 2.7 nM	In vitro binding affinity towards human serotonin transporter	ChEMBL.	15125959
Ki (binding)	= 2.7 nM	In vitro binding affinity towards human serotonin transporter	ChEMBL.	15125959

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: CHEMBL98646

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 164088