TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.344 | Formula: C15H19N5O2
H donors: 3 H acceptors: 4 LogP: 1.81 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1O
InChi: 1S/C15H19N5O2/c1-2-5-20-6-3-4-10(20)9-16-15(22)11-7-12-13(8-14(11)21)18-19-17-12/h2,7-8,10,21H,1,3-6,9H2,(H,16,22)(H,17,18,19)
InChiKey: BSLSUCCQZXRXBT-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	Dopamine D2 receptor	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
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Schistosoma mansoni	amine GPCR	Dopamine D2 receptor	444 aa	424 aa	32.1 %
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D2 receptor	444 aa	456 aa	29.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D2 receptor	444 aa	433 aa	21.2 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D2 receptor	444 aa	474 aa	23.4 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D2 receptor	444 aa	432 aa	30.8 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Dopamine D2 receptor	444 aa	386 aa	19.7 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %
Echinococcus multilocularis	g protein coupled receptor	Dopamine D2 receptor	444 aa	465 aa	21.5 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Dopamine D2 receptor	444 aa	476 aa	24.2 %
Onchocerca volvulus		Dopamine D2 receptor	444 aa	418 aa	23.0 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D2 receptor	444 aa	440 aa	30.0 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Echinococcus granulosus	g protein coupled receptor	Dopamine D2 receptor	444 aa	457 aa	21.0 %
Schistosoma mansoni	biogenic amine receptor	Dopamine D2 receptor	444 aa	452 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.079	1	1
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0222	0.2457	0.2457
Echinococcus granulosus	multidrug resistance protein 1	0.0067	0.0404	0.0264
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0067	0.0404	0.0264
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0067	0.0404	0.0264
Trypanosoma brucei	ABC transporter, putative	0.0222	0.2457	0.2457
Giardia lamblia	ABC transporter	0.0219	0.2413	0.5
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.079	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0067	0.0404	0.0264
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.079	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596
Schistosoma mansoni	ABC transporter	0.0188	0.201	0.1674
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0067	0.0404	0.0404
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0067	0.0404	0.0264
Echinococcus multilocularis	ATP binding cassette sub family G	0.0222	0.2457	0.2346
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0067	0.0404	0.0596
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0067	0.0404	0.5
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.079	1	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0067	0.0404	0.0264
Trichomonas vaginalis	ABC transporter, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	abcb9, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0067	0.0404	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0404	0.0045
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Echinococcus granulosus	ATP binding cassette sub family G	0.0222	0.2457	0.2346
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0067	0.0404	0.0596
Echinococcus multilocularis	ATP binding cassette sub family G	0.0222	0.2457	0.2346
Entamoeba histolytica	ABC transporter, putative	0.0222	0.2457	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0067	0.0404	0.0264
Trichomonas vaginalis	abcb9, putative	0.0067	0.0404	0.0596
Plasmodium vivax	ABC transporter G family member 2, putative	0.0222	0.2457	0.2139
Schistosoma mansoni	hypothetical protein	0.0185	0.1967	0.1628
Echinococcus granulosus	multidrug resistance protein 1	0.0067	0.0404	0.0264
Mycobacterium ulcerans	thymidylate synthase	0.079	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0067	0.0404	0.0264
Leishmania major	p-glycoprotein	0.0067	0.0404	0.0404
Mycobacterium tuberculosis	Hypothetical protein	0.0376	0.45	0.4269
Trichomonas vaginalis	abcb9, putative	0.0067	0.0404	0.0596
Echinococcus multilocularis	ATP binding cassette sub family G	0.0222	0.2457	0.2346
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.079	1	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0222	0.2457	0.2346
Onchocerca volvulus		0.079	1	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0222	0.2457	0.2346
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596
Brugia malayi	hypothetical protein	0.0376	0.45	0.4269
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0185	0.1967	0.1628
Echinococcus granulosus	thymidylate synthase	0.079	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0067	0.0404	0.0264
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0067	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0404	0.0045
Echinococcus multilocularis	multidrug resistance protein 1	0.0067	0.0404	0.0264
Trichomonas vaginalis	ABC transporter, putative	0.0067	0.0404	0.0596
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.079	1	1
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0222	0.2457	0.2457
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0064	0.0361	0.0219
Trichomonas vaginalis	taga, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0067	0.0404	0.0596
Trypanosoma cruzi	ABC transporter, putative	0.0222	0.2457	0.2457
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0376	0.45	0.45
Plasmodium falciparum	ABC transporter G family member 2	0.0222	0.2457	0.2139
Echinococcus multilocularis	multidrug resistance protein 1	0.0067	0.0404	0.0264
Trichomonas vaginalis	ABC transporter, putative	0.0067	0.0404	0.0596
Loa Loa (eye worm)	thymidylate synthase	0.079	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0376	0.45	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Loa Loa (eye worm)	multidrug resistance protein 3	0.0067	0.0404	0.0045
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0222	0.2457	0.2139
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0067	0.0404	0.0264
Brugia malayi	ABC transporter family protein	0.0188	0.201	0.1674
Echinococcus multilocularis	thymidylate synthase	0.079	1	1
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0222	0.2457	0.2457
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0067	0.0404	0.0404
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.079	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.079	1	1
Loa Loa (eye worm)	ABC transporter	0.0188	0.201	0.1711
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0067	0.0404	0.0045
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.079	1	1
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0222	0.2457	0.2457
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0067	0.0404	0.0596
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0067	0.0404	0.0596
Echinococcus multilocularis	ATP binding cassette sub family B	0.0064	0.0361	0.0219
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0222	0.2457	0.2457
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0067	0.0404	0.0596

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 3 mg kg-1	In vivo antagonism activity against dopamine D2 receptor was measured as emesis in dog when administered subcutaneously	ChEMBL.	3397992
ED50 (functional)	> 3 mg kg-1	In vivo antagonism activity against dopamine D2 receptor was measured as emesis in dog when administered subcutaneously	ChEMBL.	3397992
ED50 (functional)	> 40 mg kg-1	In vivo antagonistic activity against dopamine D2 receptor was measured as catalepsy in rat when administered subcutaneously	ChEMBL.	3397992
ED50 (functional)	> 40 mg kg-1	In vivo antagonism activity against D2 receptor was measured as stereotypy in rat when administered subcutaneously	ChEMBL.	3397992
ED50 (functional)	> 40 mg kg-1	In vivo antagonistic activity against dopamine D2 receptor was measured as catalepsy in rat when administered subcutaneously	ChEMBL.	3397992
ED50 (functional)	> 40 mg kg-1	In vivo antagonism activity against D2 receptor was measured as stereotypy in rat when administered subcutaneously	ChEMBL.	3397992
Emetic episodes (functional)	= 8	In vivo antagonism of cisplatin-induced emesis in ferret measured as emetic episodes, twice the dose of 3 mg/kg and in 3 ferrets	ChEMBL.	3397992
IC50 (binding)	> 1000 nM	In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]-spiperone binding	ChEMBL.	3397992
IC50 (binding)	> 1000 nM	In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]-spiperone binding	ChEMBL.	3397992
Protection (functional)	= 0 %	In vivo antagonism of cisplatin-induced emesis in ferret measured as percentage protection for twice the dose of 3 mg/kg and in 3 ferrets	ChEMBL.	3397992

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: CHEMBL39741

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 53611