TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.878 | Formula: C21H22ClFN4
H donors: 2 H acceptors: 2 LogP: 4.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)Nc1nc(Cc2ccccc2)nc2c1CCNCC2.Cl
InChi: 1S/C21H21FN4.ClH/c22-16-7-4-8-17(14-16)24-21-18-9-11-23-12-10-19(18)25-20(26-21)13-15-5-2-1-3-6-15;/h1-8,14,23H,9-13H2,(H,24,25,26);1H
InChiKey: RSGCACAPJKNVTM-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
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_145685	All targets in OG5_145685
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_145685	All targets in OG5_145685
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	calcium activated potassium channel	0.0253	0.2333	0.2333
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Loa Loa (eye worm)	haspin protein kinase	0.0068	0.0484	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0251	0.2314	0.3127
Echinococcus multilocularis	hypothetical protein	0.0251	0.2314	0.2314
Loa Loa (eye worm)	haspin protein kinase	0.0068	0.0484	0.0653
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0068	0.0484	0.0484
Onchocerca volvulus		0.002	0	0.5
Echinococcus multilocularis	Immunoglobulin	0.0031	0.011	0.011
Schistosoma mansoni	hypothetical protein	0.0068	0.0484	0.0643
Onchocerca volvulus		0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Onchocerca volvulus		0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Echinococcus granulosus	defective proboscis extension response	0.0031	0.011	0.011
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0031	0.011	0.0146
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0068	0.0484	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Schistosoma mansoni	serine/threonine protein kinase	0.0253	0.2333	0.3103
Echinococcus multilocularis	roundabout 2	0.0035	0.015	0.015
Schistosoma mansoni	hypothetical protein	0.0251	0.2314	0.3077
Echinococcus multilocularis	serotonin receptor	0.0167	0.1471	0.1471
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0068	0.0484	0.0484
Onchocerca volvulus		0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1471	0.1987
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0253	0.2333	0.2333
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0031	0.011	0.0146
Schistosoma mansoni	serine/threonine protein kinase	0.0253	0.2333	0.3103
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0035	0.0152	0.0206
Echinococcus granulosus	neuroglian	0.0035	0.015	0.015
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0253	0.2333	0.2333
Onchocerca volvulus		0.002	0	0.5
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0558	0.5375	0.5375
Onchocerca volvulus		0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0035	0.0152	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0035	0.015	0.0202
Onchocerca volvulus		0.002	0	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.0031	0.011	0.0149
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.076	0.7401	1
Echinococcus multilocularis	Immunoglobulin	0.0031	0.011	0.011
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0475	0.4545	0.4545
Schistosoma mansoni	cell adhesion molecule	0.0031	0.011	0.0146
Onchocerca volvulus		0.002	0	0.5
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0509	0.4886	0.4886
Onchocerca volvulus		0.002	0	0.5
Echinococcus multilocularis	neuroglian	0.0035	0.015	0.015
Brugia malayi	GSG2	0.0068	0.0484	0.0653
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0031	0.011	0.0149
Echinococcus granulosus	biogenic amine 5HT receptor	0.0475	0.4545	0.4545
Echinococcus multilocularis	calcium activated potassium channel	0.0253	0.2333	0.2333
Schistosoma mansoni	serine/threonine kinase	0.0772	0.7519	1
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0253	0.2333	0.2333
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0167	0.1471	0.1956
Echinococcus granulosus	Immunoglobulin	0.0031	0.011	0.011
Onchocerca volvulus		0.002	0	0.5
Schistosoma mansoni	nephrin	0.0035	0.015	0.0199
Brugia malayi	Serotonin receptor	0.0576	0.5556	0.7506
Schistosoma mansoni	serine/threonine protein kinase	0.0253	0.2333	0.3103
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0509	0.4886	0.4886
Echinococcus granulosus	biogenic amine 5HT receptor	0.0167	0.1471	0.1471
Onchocerca volvulus		0.002	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0167	0.1471	0.1471
Schistosoma mansoni	hypothetical protein	0.0251	0.2314	0.3077
Schistosoma mansoni	serine/threonine protein kinase	0.0253	0.2333	0.3103
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1471	0.1987
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0031	0.011	0.011
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0253	0.2333	0.2333
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.002	0	0.5
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0068	0.0484	0.0484
Echinococcus granulosus	roundabout 2	0.0035	0.015	0.015
Onchocerca volvulus	Neuropeptide F receptor homolog	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Brugia malayi	Protein kinase domain containing protein	0.076	0.7401	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.015	0.0202
Loa Loa (eye worm)	haspin protein kinase	0.007	0.0503	0.0679
Brugia malayi	Kinase associated domain 1 family protein	0.0251	0.2314	0.3127
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0068	0.0484	0.0484
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.102	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0031	0.011	0.0149
Onchocerca volvulus		0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Echinococcus granulosus	twitchin	0.0037	0.0169	0.0169
Brugia malayi	hypothetical protein	0.0031	0.011	0.0149
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0475	0.4545	0.6045
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0031	0.011	0.011
Brugia malayi	hypothetical protein	0.0068	0.0484	0.0653
Schistosoma mansoni	vesicular amine transporter	0.0031	0.011	0.0146
Onchocerca volvulus		0.002	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.076	0.7401	1
Schistosoma mansoni	serine/threonine protein kinase	0.0253	0.2333	0.3103

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 27.9 nM	Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay	ChEMBL.	23537943
IC50 (binding)		Binding affinity to adrenergic alpha2A receptor (unknown origin)	ChEMBL.	23537943
IC50 (binding)		Binding affinity to adrenergic alpha1A receptor (unknown origin)	ChEMBL.	23537943
IC50 (binding)	= 4.92 nM	Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins	ChEMBL.	23537943
IC50 (binding)	= 13.3 nM	Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins	ChEMBL.	23537943
IC50 (binding)	= 22.2 nM	Displacement of [3H]-LSD from human recombinant 5HT-6 receptor expressed in CHOK1 cell membranes after 60 mins	ChEMBL.	23537943
IC50 (binding)	= 63.3 nM	Displacement of [3H]-methylspiperone from dopamine D2L receptor (unknown origin) after 60 mins	ChEMBL.	23537943
IC50 (binding)	= 674.3 nM	Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) after 30 mins	ChEMBL.	23537943
IC50 (binding)	= 1059 nM	Displacement of [3H]-LSD from human recombinant 5HT-7 receptor expressed in CHOK1 cell membranes after 120 mins	ChEMBL.	23537943
IC50 (binding)	= 1252 nM	Displacement from [3H]8-OH-DPAT from human recombinant 5HT-1A receptor expressed in HEK293 cells after 120 mins	ChEMBL.	23537943
Inhibition (functional)	= 69.37 %	Antiobesity activity in C57BL/6 mouse assessed as inhibition of food intake at 50 mg/kg, ip measured after 2 to 12 hrs relative to vehicle-treated control	ChEMBL.	23537943

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: CHEMBL2393244

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 1780800