TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.548 | Formula: C25H32N4O
H donors: 2 H acceptors: 2 LogP: 5.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)c(c[nH]2)[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1ccccn1
InChi: 1S/C25H32N4O/c30-21-8-9-24-22(17-21)23(18-27-24)20-6-4-19(5-7-20)10-12-28-13-15-29(16-14-28)25-3-1-2-11-26-25/h1-3,8-9,11,17-20,27,30H,4-7,10,12-16H2/t19-,20-
InChiKey: GQXBPSLBHRQMDR-MXVIHJGJSA-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
Schistosoma mansoni	biogenic amine receptor	Dopamine D2 receptor	444 aa	452 aa	30.1 %
Echinococcus multilocularis	g protein coupled receptor	Dopamine D2 receptor	444 aa	465 aa	21.5 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Schistosoma mansoni	amine GPCR	Dopamine D2 receptor	444 aa	424 aa	32.1 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D2 receptor	444 aa	432 aa	30.8 %
Onchocerca volvulus		Dopamine D2 receptor	444 aa	418 aa	23.0 %
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D2 receptor	444 aa	456 aa	29.4 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Dopamine D2 receptor	444 aa	476 aa	24.2 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D2 receptor	444 aa	474 aa	23.4 %
Echinococcus granulosus	g protein coupled receptor	Dopamine D2 receptor	444 aa	457 aa	21.0 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Dopamine D2 receptor	444 aa	386 aa	19.7 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D2 receptor	444 aa	433 aa	21.2 %
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D2 receptor	444 aa	440 aa	30.0 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0104	0.1762	0.1273
Onchocerca volvulus	Cathepsin L homolog	0.0104	0.1762	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Entamoeba histolytica	cysteine proteinase, putative	0.0104	0.1762	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0117	0.2263	0.2263
Echinococcus granulosus	cathepsin l1	0.0073	0.0561	0.0561
Echinococcus multilocularis	cathepsin b	0.032	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Echinococcus multilocularis	cathepsin b	0.032	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.032	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Loa Loa (eye worm)	hypothetical protein	0.032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1762	0.1273
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.032	1	1
Echinococcus granulosus	cathepsin b	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0104	0.1762	0.7785
Toxoplasma gondii	cathepsin B	0.0117	0.2263	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Onchocerca volvulus		0.0104	0.1762	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0561	0.2477
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0104	0.1762	0.1273
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0561	0.0561
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0104	0.1762	1
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1762	0.1762
Onchocerca volvulus	Cathepsin L homolog	0.0104	0.1762	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1762	0.1762
Echinococcus multilocularis	cysteine protease	0.0104	0.1762	0.1762
Giardia lamblia	Cathepsin B precursor	0.0117	0.2263	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0073	0.0561	0.0561
Onchocerca volvulus		0.0104	0.1762	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0104	0.1762	1
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1762	0.1762
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0561	0.0561
Echinococcus granulosus	cathepsin l1	0.0104	0.1762	0.1762
Onchocerca volvulus		0.0104	0.1762	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0104	0.1762	0.1762
Giardia lamblia	Cathepsin B precursor	0.0117	0.2263	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Onchocerca volvulus		0.0104	0.1762	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0117	0.2263	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0104	0.1762	0.1762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0561	0.2477
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1762	0.1762
Entamoeba histolytica	cysteine protease, putative	0.0104	0.1762	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.0561	0.0561
Brugia malayi	Papain family cysteine protease containing protein	0.0104	0.1762	0.1762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Trypanosoma cruzi	cysteine peptidase, putative	0.0104	0.1762	0.1762
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1762	0.1762
Onchocerca volvulus		0.0104	0.1762	1
Plasmodium vivax	vivapain-2	0.0104	0.1762	1
Plasmodium vivax	vivapain-2	0.0104	0.1762	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0104	0.1762	1
Entamoeba histolytica	cysteine proteinase, putative	0.0104	0.1762	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0117	0.2263	0.2263
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Brugia malayi	Cathepsin L-like precursor	0.0104	0.1762	0.1762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Onchocerca volvulus	Cathepsin F homolog	0.0104	0.1762	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0104	0.1762	0.1762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Loa Loa (eye worm)	cysteine protease	0.0104	0.1762	0.1273
Onchocerca volvulus		0.0104	0.1762	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0104	0.1762	0.1762
Loa Loa (eye worm)	ctsf protein	0.0104	0.1762	0.1273
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0073	0.0561	0.0561
Schistosoma mansoni	cathepsin F (C01 family)	0.0104	0.1762	0.1762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0104	0.1762	0.7785
Trypanosoma cruzi	cysteine peptidase, putative	0.0104	0.1762	0.1762
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0104	0.1762	0.1762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0104	0.1762	0.7785
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0104	0.1762	0.1762
Loa Loa (eye worm)	cathepsin B	0.0117	0.2263	0.1804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Trypanosoma cruzi	cysteine peptidase, putative	0.0104	0.1762	0.1762
Trypanosoma cruzi	cysteine peptidase, putative	0.0104	0.1762	0.1762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Echinococcus granulosus	cathepsin b	0.032	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.0561	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0104	0.1762	0.1762
Loa Loa (eye worm)	fibroinase	0.0104	0.1762	0.1273
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0117	0.2263	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0104	0.1762	0.1762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0117	0.2263	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0104	0.1762	0.7785
Echinococcus multilocularis	cysteine protease	0.0104	0.1762	0.1762
Brugia malayi	cathepsin L-like precursor	0.0073	0.0561	0.0561
Giardia lamblia	Cathepsin B precursor	0.0117	0.2263	0.5
Onchocerca volvulus		0.0104	0.1762	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.6 mg kg-1	In vivo inhibition of locomotor activity in mice following i.p. administration.	ChEMBL.	9003524
ED50 (functional)	= 0.6 mg kg-1	In vivo inhibition of locomotor activity in mice following i.p. administration.	ChEMBL.	9003524
ED50 (functional)	> 30 mg kg-1	Inhibition of spontaneous locomotor activity after peroral injection into rat	ChEMBL.	9003524
Ki (binding)	= 8.6 nM	In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]-spiperone displacement.	ChEMBL.	9003524
Ki (binding)	= 8.6 nM	In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]-spiperone displacement.	ChEMBL.	9003524
Reversal (functional)	= 25 %	Percent reversal of DOPA levels in the striatum of gamma-butyrolactone-treated rats at 10 mg/kg by intraperitoneal route	ChEMBL.	9003524

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: CHEMBL313095

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 142504