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-/m0/s1
InChiKey: BKDQVRCFIJMWOR-IBGZPJMESA-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	dopamine receptor D4	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
Trypanosoma cruzi	bromodomain factor 2 protein	0.0488	0.0112	0.5
Schistosoma mansoni	bromodomain containing protein	0.0488	0.0112	0.0112
Echinococcus granulosus	fatty acid amide hydrolase 1	0.1079	0.1043	0.0942
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.143	0.1596	0.5
Echinococcus granulosus	CREB binding protein	0.2827	0.3796	0.3726
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Mycobacterium ulcerans	chorismate synthase	0.29	0.3912	0.5
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.3037	0.4127	0.4061
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
Loa Loa (eye worm)	hypothetical protein	0.6764	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Loa Loa (eye worm)	bromodomain containing protein	0.3037	0.4127	0.4061
Trypanosoma brucei	bromodomain factor 2 protein, putative	0.0488	0.0112	0.5
Giardia lamblia	Kinase, putative	0.3037	0.4127	1
Echinococcus multilocularis	CREB binding protein	0.2079	0.2618	0.2534
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0488	0.0112	0.0112
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0642	0.0355	0.0245
Loa Loa (eye worm)	hypothetical protein	0.1117	0.1103	0.1002
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Echinococcus multilocularis	bromodomain containing 2	0.6764	1	1
Trichomonas vaginalis	bromodomain containing protein, putative	0.4216	0.5985	0.5939
Echinococcus granulosus	tm gpcr rhodopsin	0.0642	0.0355	0.0245
Leishmania major	hypothetical protein, conserved,predicted bromodomain protein	0.0488	0.0112	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
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Entamoeba histolytica	bromodomain-containing protein	0.3037	0.4127	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	conserved hypothetical protein	0.3727	0.5215	0.5161
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.143	0.1596	0.5
Brugia malayi	Bromodomain containing protein	0.6764	1	1
Trichomonas vaginalis	bromodomain containing protein, putative	0.3037	0.4127	0.4061
Brugia malayi	hypothetical protein	0.2548	0.3358	0.3282
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.2827	0.3796	0.3796
Schistosoma mansoni	helicase	0.0488	0.0112	0.0112
Schistosoma mansoni	transcription initiation factor tfiid	0.0488	0.0112	0.0112
Toxoplasma gondii	chorismate synthase, putative	0.29	0.3912	0.9463
Trichomonas vaginalis	bromodomain-containing protein, putative	0.6764	1	1
Leishmania major	hypothetical protein, conserved	0.0488	0.0112	0.5
Loa Loa (eye worm)	CBP-B	0.21	0.2651	0.2567
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Entamoeba histolytica	bromodomain-containing protein	0.3037	0.4127	1
Trichomonas vaginalis	conserved hypothetical protein	0.4216	0.5985	0.5939
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Echinococcus granulosus	bromodomain containing 2	0.6764	1	1
Leishmania major	hypothetical protein, conserved	0.0488	0.0112	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Entamoeba histolytica	bromodomain-containing protein	0.3037	0.4127	1
Onchocerca volvulus		0.3037	0.4127	1
Trypanosoma brucei	Bromodomain, putative	0.0488	0.0112	0.5
Schistosoma mansoni	bromodomain containing protein	0.0488	0.0112	0.0112
Brugia malayi	amidase	0.1079	0.1043	0.0942
Schistosoma mansoni	polybromo-1	0.0488	0.0112	0.0112
Trypanosoma cruzi	bromodomain-containing protein 3	0.0488	0.0112	0.5
Plasmodium falciparum	chorismate synthase	0.29	0.3912	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trypanosoma cruzi	hypothetical protein, conserved	0.0488	0.0112	0.5
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.1079	0.1043	0.0942
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	bromodomain containing	0.0488	0.0112	0.0112
Toxoplasma gondii	bromodomain-containing protein	0.3037	0.4127	1
Trypanosoma cruzi	Bromodomain factor 1	0.0488	0.0112	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trypanosoma brucei	Bromodomain factor 1	0.0488	0.0112	0.5
Schistosoma mansoni	zinc finger protein	0.0488	0.0112	0.0112
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Trichomonas vaginalis	bromodomain-containing protein, putative	0.6764	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Echinococcus granulosus	CREB binding protein	0.1915	0.2359	0.2273
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Brugia malayi	TAZ zinc finger family protein	0.2827	0.3796	0.3726
Trypanosoma brucei	AAA ATPase, putative	0.0488	0.0112	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.3037	0.4127	0.4061
Plasmodium vivax	chorismate synthase	0.29	0.3912	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Schistosoma mansoni	bromodomain containing protein	0.0488	0.0112	0.0112
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.6764	1	1
Chlamydia trachomatis	chorismate synthase	0.29	0.3912	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4216	0.5985	0.5939
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Leishmania major	DNA-binding protein, putative,predicted bromodomain protein	0.0488	0.0112	0.5
Schistosoma mansoni	amidase	0.1079	0.1043	0.1043
Echinococcus multilocularis	Bromodomain containing protein	0.3037	0.4127	0.4061
Trypanosoma brucei	Bromodomain, putative	0.0488	0.0112	0.5
Schistosoma mansoni	phd finger protein	0.0488	0.0112	0.0112
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	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 4, brd4, putative	0.3037	0.4127	0.4061
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Trypanosoma cruzi	Bromodomain, putative	0.0488	0.0112	0.5
Trypanosoma brucei	Bromodomain, putative	0.0488	0.0112	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.1079	0.1043	0.0942
Schistosoma mansoni	fatty-acid amide hydrolase	0.1079	0.1043	0.1043
Trichomonas vaginalis	bromodomain-containing protein, putative	0.3037	0.4127	0.4061
Trichomonas vaginalis	bromodomain-containing protein, putative	0.4216	0.5985	0.5939
Schistosoma mansoni	hypothetical protein	0.0488	0.0112	0.0112
Schistosoma mansoni	CREB-binding protein 2	0.2827	0.3796	0.3796

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 64 nM	Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 2364 nM	Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 64 uM	Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 906 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)	= 906 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)	= 2364 uM	Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand	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: CHEMBL105354

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 172230