TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.504 | Formula: C24H27N5O
H donors: 2 H acceptors: 2 LogP: 3.31 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccnc1)Nc1cccc(c1)CCN1CCN(CC1)c1ccccc1
InChi: 1S/C24H27N5O/c30-24(27-22-8-5-12-25-19-22)26-21-7-4-6-20(18-21)11-13-28-14-16-29(17-15-28)23-9-2-1-3-10-23/h1-10,12,18-19H,11,13-17H2,(H2,26,27,30)
InChiKey: RNLGICBUTDKAAL-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	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
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

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	Zn-finger in Ran binding protein and others, putative	0.0032	0.1582	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0032	0.1582	0.2514
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0089	0.5558	1
Loa Loa (eye worm)	hypothetical protein	0.0153	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0089	0.5558	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0089	0.5558	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1582	0.1582
Leishmania major	hypothetical protein, conserved	0.0032	0.1582	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1582	0.1582
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1582	0.1582
Echinococcus granulosus	SWI:SNF matrix associated	0.0089	0.5558	0.4723
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0032	0.1582	0.2514
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1582	0.1582
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0032	0.1582	1
Leishmania major	hypothetical protein, conserved	0.0032	0.1582	1
Trichomonas vaginalis	conserved hypothetical protein	0.0089	0.5558	0.5
Onchocerca volvulus		0.0089	0.5558	1
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.1582	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0032	0.1582	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0032	0.1582	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0032	0.1582	1
Brugia malayi	brahma associated protein 60 kDa	0.0089	0.5558	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1582	0.1582
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.1582	1
Brugia malayi	brahma associated protein 60 kDa	0.0089	0.5558	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0089	0.5558	0.4723
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0032	0.1582	0.2514
Echinococcus multilocularis	SWI:SNF matrix associated	0.0089	0.5558	0.4723
Loa Loa (eye worm)	CYP4Cod1	0.0012	0.0247	0.0247
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0089	0.5558	0.5
Echinococcus multilocularis	serotonin receptor	0.0153	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0247	0.0247
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0089	0.5558	1
Brugia malayi	YY1-associated factor 2	0.0032	0.1582	0.2514
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0089	0.5558	0.4723
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0032	0.1582	1
Schistosoma mansoni	brg-1 associated factor	0.0089	0.5558	0.4723
Chlamydia trachomatis	SWIB complex protein	0.0089	0.5558	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0153	1	1
Schistosoma mansoni	hypothetical protein	0.0089	0.5558	0.4723
Brugia malayi	SWIB/MDM2 domain containing protein	0.0089	0.5558	1
Leishmania major	hypothetical protein, conserved	0.0032	0.1582	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.1582	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0247	0.0247
Chlamydia trachomatis	DNA topoisomerase I	0.0089	0.5558	0.5
Leishmania major	hypothetical protein, conserved	0.0032	0.1582	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0089	0.5558	0.5558
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0089	0.5558	0.4723
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.1582	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0032	0.1582	0.2514
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0089	0.5558	1
Loa Loa (eye worm)	brahma associated protein	0.0089	0.5558	0.5558
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0012	0.0247	0.5
Leishmania major	hypothetical protein, conserved	0.0032	0.1582	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0089	0.5558	0.4723
Schistosoma mansoni	hypothetical protein	0.0089	0.5558	0.4723
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.1582	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0032	0.1582	1
Echinococcus multilocularis	serotonin receptor	0.0153	1	1
Schistosoma mansoni	hypothetical protein	0.0089	0.5558	0.4723
Loa Loa (eye worm)	hypothetical protein	0.0153	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0032	0.1582	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0032	0.1582	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.95 nM	Displacement of [3H]8OH-DPAT from human 5HT1A receptor expressed in CHO -K1 cell membrane after 60 mins by liquid scintillation counting	ChEMBL.	22607670
Ki (binding)	= 29.7 nM	Displacement of [3H]spiperone from human D2 DA receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting	ChEMBL.	22607670

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: CHEMBL2029929

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 1653554