TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.346 | Formula: C23H23BrN2O
H donors: 1 H acceptors: 1 LogP: 5.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)CN1CCC(CC1)NC(=O)c1cccc2c1cccc2
InChi: 1S/C23H23BrN2O/c24-19-8-3-5-17(15-19)16-26-13-11-20(12-14-26)25-23(27)22-10-4-7-18-6-1-2-9-21(18)22/h1-10,15,20H,11-14,16H2,(H,25,27)
InChiKey: USZMCEOIEOTIGM-UHFFFAOYSA-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
Rattus norvegicus	Serotonin 2a (5-HT2a) receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Serotonin 2a (5-HT2a) receptor	471 aa	435 aa	23.0 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	417 aa	20.6 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	462 aa	21.2 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	416 aa	19.2 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 2a (5-HT2a) receptor	471 aa	422 aa	27.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Serotonin 2a (5-HT2a) receptor	471 aa	405 aa	25.4 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	408 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Protein kinase c protein 2	0.0009	0.0062	0.0064
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0009	0.0062	0.0064
Brugia malayi	protein kinase C II.	0.0009	0.0062	0.0064
Echinococcus multilocularis	Immunoglobulin	0.001	0.0126	0.0126
Echinococcus granulosus	protein kinase c iota type	0.0009	0.0062	0.0062
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0123	0.5533	0.5586
Brugia malayi	Protein kinase domain containing protein	0.0199	0.9154	0.9496
Loa Loa (eye worm)	hypothetical protein	0.001	0.0126	0.0127
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.001	0.0126	0.0126
Echinococcus multilocularis	protein kinase c epsilon type	0.0009	0.0062	0.0062
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0062	0.0064
Plasmodium vivax	serine/threonine protein kinase, putative	0.0073	0.3148	0.5
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	0.0087	0.3819	0.3819
Brugia malayi	hypothetical protein	0.0087	0.3819	0.3962
Loa Loa (eye worm)	hypothetical protein	0.001	0.0126	0.0127
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0009	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0284	0.0287
Schistosoma mansoni	serine/threonine protein kinase	0.0216	1	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0155	0.7062	1
Trichomonas vaginalis	STE family protein kinase	0.0073	0.3148	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0009	0.0062	0.0062
Echinococcus granulosus	Immunoglobulin	0.001	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.001	0.0126	0.0127
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	0.0087	0.3819	0.3819
Echinococcus multilocularis	protein kinase c iota type	0.0009	0.0062	0.0062
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0062	0.0062
Schistosoma mansoni	atypical protein kinase C	0.0009	0.0062	0.0062
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0062	0.0062
Echinococcus multilocularis	Immunoglobulin	0.001	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0408	0.0412
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0013	0.0284	0.0284
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0009	0.0062	0.0062
Toxoplasma gondii	diacylglycerol kinase, putative	0.0008	0	0.5
Onchocerca volvulus		0.015	0.6843	0.9691
Loa Loa (eye worm)	PEK/HRI protein kinase	0.0087	0.3819	0.3856
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0073	0.3148	1
Echinococcus granulosus	twitchin	0.0014	0.0312	0.0312
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0062	0.0062
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0062	0.0062
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	0.0087	0.3819	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0408	0.0412
Brugia malayi	Fibronectin type III domain containing protein	0.001	0.0126	0.0131
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0166	0.7582	0.7654
Trypanosoma brucei	protein kinase, putative	0.0087	0.3819	1
Echinococcus granulosus	protein kinase c epsilon type	0.0009	0.0062	0.0062
Schistosoma mansoni	protein kinase	0.0199	0.9154	0.9154
Loa Loa (eye worm)	hypothetical protein	0.001	0.0126	0.0127
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0216	1	1
Brugia malayi	Raf kinase	0.0209	0.964	1
Brugia malayi	protein kinase C3,putative	0.0009	0.0062	0.0064
Loa Loa (eye worm)	raf kinase	0.0214	0.9906	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0073	0.3148	1
Echinococcus multilocularis	neuroglian	0.0013	0.025	0.025
Echinococcus granulosus	Protein kinase C brain isozyme	0.0009	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.001	0.0126	0.0127
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0009	0.0062	0.0062
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0009	0.0062	0.0062
Echinococcus multilocularis	roundabout 2	0.0016	0.0408	0.0408
Brugia malayi	C1-like domain containing protein	0.0009	0.0062	0.0064
Schistosoma mansoni	cell adhesion molecule	0.0013	0.0284	0.0284
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.001	0.0126	0.0126
Schistosoma mansoni	nephrin	0.0013	0.025	0.025
Schistosoma mansoni	protein kinase	0.0199	0.9154	0.9154
Entamoeba histolytica	protein kinase domain containing protein	0.0087	0.3819	1
Schistosoma mansoni	tyrosine kinase	0.0008	0.0017	0.0017
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0166	0.7582	0.7865
Echinococcus granulosus	roundabout 2	0.0016	0.0408	0.0408
Brugia malayi	hypothetical protein	0.001	0.0126	0.0131
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0009	0.0062	0.0062
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0062	0.0062
Leishmania major	protein kinase, putative	0.0087	0.3819	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0126	0.0127
Schistosoma mansoni	protein kinase C mu	0.0009	0.0062	0.0062
Echinococcus granulosus	defective proboscis extension response	0.001	0.0126	0.0126
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.0126	0.0131
Echinococcus granulosus	neuroglian	0.0013	0.025	0.025
Schistosoma mansoni	vesicular amine transporter	0.001	0.0126	0.0126
Entamoeba histolytica	protein kinase domain containing protein	0.0087	0.3819	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.001	0.0126	0.0126
Trichomonas vaginalis	AGC family protein kinase	0.0073	0.3148	0.5
Loa Loa (eye worm)	PEK/PEK protein kinase	0.0199	0.9154	0.9241

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antagonist activity at 5HT2A assessed as inhibition of serotonin-induced effect at 5 uM	ChEMBL.	17251022
Activity (functional)	0	Antagonist activity at 5HT2A assessed as inhibition of serotonin-induced effect at 5 uM	ChEMBL.	17251022
Activity (functional)	0	Antagonist activity at dopamine D4.2 receptor assessed as inhibition of dopamine-induced effect at 5 uM	ChEMBL.	17251022
Ki (binding)	= 66 nM	Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor	ChEMBL.	17251022
Ki (binding)	= 66 nM	Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor	ChEMBL.	17251022
Ki (binding)	= 462 nM	Displacement of [3H]ketanserin from rat 5HT2A receptor	ChEMBL.	17251022
Ki (binding)	= 462 nM	Displacement of [3H]ketanserin from rat 5HT2A receptor	ChEMBL.	17251022

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: CHEMBL395631

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 440861