TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.387 | Formula: C16H24N4O2
H donors: 1 H acceptors: 3 LogP: 3.59 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCn1ncc2c1nc(C)c(c2N)C(=O)OCC
InChi: 1S/C16H24N4O2/c1-4-6-7-8-9-20-15-12(10-18-20)14(17)13(11(3)19-15)16(21)22-5-2/h10H,4-9H2,1-3H3,(H2,17,19)
InChiKey: GOZKRRMANVEKHP-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	GABA-A receptor; anion channel	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		GABA-A receptor; anion channel	467 aa	447 aa	25.7 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	GABA-A receptor; anion channel	467 aa	384 aa	19.5 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	441 aa	33.8 %
Onchocerca volvulus	Large subunit GTPase 1 homolog	GABA-A receptor; anion channel	467 aa	496 aa	26.0 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	461 aa	27.8 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	GABA-A receptor; anion channel	467 aa	418 aa	19.6 %
Echinococcus multilocularis	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	446 aa	29.1 %
Echinococcus granulosus	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	439 aa	29.6 %
Onchocerca volvulus	Gamma-aminobutyric acid receptor subunit beta homolog	GABA-A receptor; anion channel	467 aa	433 aa	34.6 %
Onchocerca volvulus	Eukaryotic initiation factor 4A-III homolog	GABA-A receptor; anion channel	467 aa	453 aa	26.9 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	494 aa	25.5 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	454 aa	30.4 %
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	GABA-A receptor; anion channel	467 aa	479 aa	29.2 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	468 aa	28.6 %
Brugia malayi	Cation transporter family protein	GABA-A receptor; anion channel	467 aa	453 aa	28.5 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	434 aa	26.7 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	GABA-A receptor; anion channel	467 aa	379 aa	19.3 %
Echinococcus granulosus	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	446 aa	28.0 %
Echinococcus multilocularis	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	478 aa	28.7 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	GABA-A receptor; anion channel	467 aa	375 aa	21.9 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	GABA-A receptor; anion channel	467 aa	454 aa	29.5 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	435 aa	29.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	hypothetical protein, conserved	0.005	0.2325	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.005	0.2325	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.005	0.2325	0.2325
Loa Loa (eye worm)	hypothetical protein	0.005	0.2325	0.2325
Onchocerca volvulus		0.005	0.2325	0.2325
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.005	0.2325	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.005	0.2325	0.2325
Echinococcus multilocularis	ring and YY1 binding protein	0.005	0.2325	0.2325
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.005	0.2325	0.5
Echinococcus multilocularis	zinc finger protein Ran binding	0.005	0.2325	0.2325
Trypanosoma cruzi	WLM domain containing protein, putative	0.005	0.2325	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.2325	0.2325
Echinococcus granulosus	ring and YY1 binding protein	0.005	0.2325	0.2325
Leishmania major	hypothetical protein, conserved	0.005	0.2325	0.5
Onchocerca volvulus		0.005	0.2325	0.2325
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0141	1	1
Schistosoma mansoni	hypothetical protein	0.0141	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0141	1	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.005	0.2325	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0141	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.2325	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.005	0.2325	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.2325	0.2325
Echinococcus multilocularis	SWI:SNF matrix associated	0.0141	1	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0141	1	1
Schistosoma mansoni	hypothetical protein	0.0141	1	1
Schistosoma mansoni	brg-1 associated factor	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.2325	0.2325
Echinococcus granulosus	SWI:SNF matrix associated	0.0141	1	1
Schistosoma mansoni	fusion	0.005	0.2325	0.2325
Loa Loa (eye worm)	hypothetical protein	0.005	0.2325	0.2325
Onchocerca volvulus		0.005	0.2325	0.2325
Trichomonas vaginalis	conserved hypothetical protein	0.0141	1	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.005	0.2325	0.2325
Echinococcus granulosus	zinc finger protein Ran binding	0.005	0.2325	0.2325
Brugia malayi	brahma associated protein 60 kDa	0.0141	1	1
Onchocerca volvulus		0.005	0.2325	0.2325
Schistosoma mansoni	zinc finger protein	0.005	0.2325	0.2325
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0141	1	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.005	0.2325	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.2325	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.005	0.2325	0.5
Schistosoma mansoni	hypothetical protein	0.005	0.2325	0.2325
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0141	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.005	0.2325	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.005	0.2325	0.5
Brugia malayi	YY1-associated factor 2	0.005	0.2325	0.2325
Loa Loa (eye worm)	brahma associated protein	0.0141	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0141	1	1
Leishmania major	hypothetical protein, conserved	0.005	0.2325	0.5
Brugia malayi	SWIB/MDM2 domain containing protein	0.0141	1	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.005	0.2325	0.2325
Plasmodium vivax	hypothetical protein, conserved	0.0141	1	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.005	0.2325	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.005	0.2325	0.5
Leishmania major	hypothetical protein, conserved	0.005	0.2325	0.5
Schistosoma mansoni	hypothetical protein	0.0141	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.005	0.2325	0.2325
Schistosoma mansoni	TRABID protein (C64 family)	0.005	0.2325	0.2325
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.005	0.2325	0.2325
Schistosoma mansoni	RNA binding protein	0.005	0.2325	0.2325
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.005	0.2325	0.2325
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.005	0.2325	0.2325
Chlamydia trachomatis	SWIB complex protein	0.0141	1	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0141	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.005	0.2325	0.2325
Onchocerca volvulus		0.0141	1	1
Leishmania major	hypothetical protein, conserved	0.005	0.2325	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0141	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0141	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0141	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 320 nM	Inhibition of [3H]-flunitrazepam binding to GABA-A benzodiazepine receptor of rat cerebral cortex	ChEMBL.	2573731
IC50 (binding)	= 320 nM	Inhibition of [3H]-flunitrazepam binding to GABA-A benzodiazepine receptor of rat cerebral cortex	ChEMBL.	2573731
MED (functional)	= 50 mg kg-1	Minimum effective dose of the compound (ip) tested for its anxiolytic activity in rat using the shock-induced suppression of drinking (SSD) test.	ChEMBL.	2573731

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: CHEMBL87978

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 142576