TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.496 | Formula: C23H29N3O
H donors: 0 H acceptors: 1 LogP: 3.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChi: 1S/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/t19-/m1/s1
InChiKey: BKDQVRCFIJMWOR-LJQANCHMSA-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	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B		References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1D		References
Rattus norvegicus	Delta opioid receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	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
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759
Loa Loa (eye worm)	hypothetical protein	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
Loa Loa (eye worm)	norepinephrine transporter	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	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
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	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Loa Loa (eye worm)	hypothetical protein	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
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
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	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 mansoni	sodium/chloride dependent transporter	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 mansoni	norepinephrine/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
Onchocerca volvulus		Delta opioid receptor	372 aa	386 aa	22.8 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Delta opioid receptor	372 aa	353 aa	29.2 %
Brugia malayi	ORL1-like opioid receptor	Delta opioid receptor	372 aa	300 aa	24.7 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Delta opioid receptor	372 aa	366 aa	22.7 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Delta opioid receptor	372 aa	320 aa	25.6 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Delta opioid receptor	372 aa	315 aa	28.6 %
Onchocerca volvulus		Delta opioid receptor	372 aa	353 aa	21.0 %
Brugia malayi	GnHR receptor homolog	Delta opioid receptor	372 aa	313 aa	18.5 %
Onchocerca volvulus		Delta opioid receptor	372 aa	316 aa	26.9 %
Onchocerca volvulus		Delta opioid receptor	372 aa	344 aa	22.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.2 %
Echinococcus multilocularis	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	28.5 %
Onchocerca volvulus		Delta opioid receptor	372 aa	349 aa	22.1 %
Loa Loa (eye worm)	neuropeptide F receptor	Delta opioid receptor	372 aa	317 aa	23.3 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.5 %
Echinococcus granulosus	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	zinc finger protein	0.0488	0.0112	0.0112
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	fatty-acid amide hydrolase	0.1079	0.1043	0.1043
Giardia lamblia	Kinase, putative	0.3037	0.4127	1
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.143	0.1596	0.5
Leishmania major	hypothetical protein, conserved	0.0488	0.0112	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.1079	0.1043	0.0942
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein 4, brd4, putative	0.3037	0.4127	0.4061
Leishmania major	hypothetical protein, conserved	0.0488	0.0112	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0642	0.0355	0.0245
Schistosoma mansoni	amidase	0.1079	0.1043	0.1043
Brugia malayi	Bromodomain containing protein	0.6764	1	1
Echinococcus granulosus	CREB binding protein	0.1915	0.2359	0.2273
Schistosoma mansoni	bromodomain containing protein	0.0488	0.0112	0.0112
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Trypanosoma cruzi	bromodomain factor 2 protein	0.0488	0.0112	0.5
Loa Loa (eye worm)	bromodomain containing protein	0.3037	0.4127	0.4061
Echinococcus multilocularis	bromodomain containing 2	0.6764	1	1
Brugia malayi	TAZ zinc finger family protein	0.2827	0.3796	0.3726
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4216	0.5985	0.5939
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.6764	1	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.1079	0.1043	0.0942
Schistosoma mansoni	bromodomain containing protein	0.0488	0.0112	0.0112
Chlamydia trachomatis	chorismate synthase	0.29	0.3912	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.1079	0.1043	0.0942
Trichomonas vaginalis	bromodomain containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Echinococcus multilocularis	Bromodomain containing protein	0.3037	0.4127	0.4061
Trypanosoma cruzi	Bromodomain factor 1	0.0488	0.0112	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.3037	0.4127	0.4061
Brugia malayi	amidase	0.1079	0.1043	0.0942
Trypanosoma brucei	Bromodomain, putative	0.0488	0.0112	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	bromodomain containing	0.0488	0.0112	0.0112
Entamoeba histolytica	bromodomain-containing protein	0.3037	0.4127	1
Echinococcus multilocularis	CREB binding protein	0.2079	0.2618	0.2534
Trichomonas vaginalis	conserved hypothetical protein	0.3727	0.5215	0.5161
Trypanosoma brucei	AAA ATPase, putative	0.0488	0.0112	0.5
Toxoplasma gondii	bromodomain-containing protein	0.3037	0.4127	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4216	0.5985	0.5939
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Leishmania major	hypothetical protein, conserved,predicted bromodomain protein	0.0488	0.0112	0.5
Loa Loa (eye worm)	CBP-B	0.21	0.2651	0.2567
Loa Loa (eye worm)	hypothetical protein	0.6764	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Onchocerca volvulus		0.3037	0.4127	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.6764	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Trypanosoma cruzi	bromodomain-containing protein 3	0.0488	0.0112	0.5
Trypanosoma brucei	bromodomain factor 2 protein, putative	0.0488	0.0112	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.4216	0.5985	0.5939
Loa Loa (eye worm)	hypothetical protein	0.1117	0.1103	0.1002
Echinococcus granulosus	CREB binding protein	0.2827	0.3796	0.3726
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4216	0.5985	0.5939
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.143	0.1596	0.5
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0488	0.0112	0.0112
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	phd finger protein	0.0488	0.0112	0.0112
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Schistosoma mansoni	CREB-binding protein 2	0.2827	0.3796	0.3796
Trichomonas vaginalis	bromodomain containing protein, putative	0.4216	0.5985	0.5939
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Loa Loa (eye worm)	hypothetical protein	0.1079	0.1043	0.0942
Trypanosoma cruzi	hypothetical protein, conserved	0.0488	0.0112	0.5
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.3037	0.4127	0.4061
Trypanosoma brucei	Bromodomain factor 1	0.0488	0.0112	0.5
Plasmodium vivax	chorismate synthase	0.29	0.3912	1
Echinococcus granulosus	bromodomain containing 2	0.6764	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Toxoplasma gondii	chorismate synthase, putative	0.29	0.3912	0.9463
Plasmodium falciparum	chorismate synthase	0.29	0.3912	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.1079	0.1043	0.0942
Brugia malayi	hypothetical protein	0.2548	0.3358	0.3282
Schistosoma mansoni	bromodomain containing protein	0.0488	0.0112	0.0112
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.2827	0.3796	0.3796
Trypanosoma brucei	Bromodomain, putative	0.0488	0.0112	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0642	0.0355	0.0245
Trichomonas vaginalis	bromodomain-containing protein, putative	0.6764	1	1
Entamoeba histolytica	bromodomain-containing protein	0.3037	0.4127	1
Leishmania major	DNA-binding protein, putative,predicted bromodomain protein	0.0488	0.0112	0.5
Schistosoma mansoni	polybromo-1	0.0488	0.0112	0.0112
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	helicase	0.0488	0.0112	0.0112
Schistosoma mansoni	transcription initiation factor tfiid	0.0488	0.0112	0.0112
Entamoeba histolytica	bromodomain-containing protein	0.3037	0.4127	1
Mycobacterium ulcerans	chorismate synthase	0.29	0.3912	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Trypanosoma brucei	Bromodomain, putative	0.0488	0.0112	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 nM	Inhibitory concentration against dopamine receptor D4	ChEMBL.	16220969
IC50 (binding)	= 113 nM	Inhibitory concentration against dopamine receptor D2	ChEMBL.	16220969
IC50 (binding)	= 1118 nM	Inhibitory concentration against alpha adrenergic receptor	ChEMBL.	16220969
Ki (binding)	= 2 nM	Binding affinity towards Dopamine receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 113 nM	Binding affinity towards Dopamine receptor D2 was determined via standard competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 532 nM	Compound was evaluated for its inhibitory activity against the Serotonin transporter	ChEMBL.	12372513
Ki (binding)	= 532 nM	Compound was evaluated for its inhibitory activity against the Serotonin transporter	ChEMBL.	12372513
Ki (binding)	= 976 nM	Compound was evaluated for its inhibitory activity against the Opioid receptor delta 1	ChEMBL.	12372513
Ki (binding)	= 976 nM	Compound was evaluated for its inhibitory activity against the Opioid receptor delta 1	ChEMBL.	12372513
Ki (binding)	= 2 uM	Binding affinity towards Dopamine receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 113 uM	Binding affinity towards Dopamine receptor D2 was determined via standard competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 1118 uM	Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 1118 uM	Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand	ChEMBL.	12372513
MED (functional)	> 4 mg kg-1	Minimum effective dose of the compound required for significant dose dependent reduction of amphetamine-induced locomotor activity in male Sprague-Dawley rats on subcutaneous administration (30 min prior to receiving amphetamine 0.5 mg/kg)	ChEMBL.	12372513

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: CHEMBL320597

Bibliographic References

2 literature references were 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 172488