TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.433 | Formula: C18H19FN4OS
H donors: 1 H acceptors: 1 LogP: 2.58 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1cc(s2)C(=O)C
InChi: 1S/C18H19FN4OS/c1-11(24)16-10-13-17(23-7-5-22(2)6-8-23)20-15-9-12(19)3-4-14(15)21-18(13)25-16/h3-4,9-10,21H,5-8H2,1-2H3
InChiKey: OUFWAJZCECPQGY-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	Dopamine receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	neuropeptide F receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	G-protein coupled receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	putative neuropeptide receptor	0.0032	0.405	0.1579
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0057	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0909	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	G-protein coupled receptor	0.0032	0.405	0.1579
Trypanosoma brucei	unspecified product	0.003	0.3619	0.3619
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.2934	0.2934
Brugia malayi	Serotonin receptor	0.0032	0.405	0.1579
Brugia malayi	G-protein coupled receptor	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Brugia malayi	larval opioid receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0032	0.405	0.5
Brugia malayi	Dopamine receptor protein 2	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.2934	0.2934
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	TYRA-2 protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0057	1	1
Echinococcus multilocularis	transcription factor Dp 1	0.0033	0.4376	0.0548
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0057	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0036	0.4953	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0032	0.405	0.1579
Echinococcus granulosus	transcription factor Dp 1	0.0033	0.4376	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	G protein-coupled receptor F59B2.13	0.0032	0.405	0.1579
Brugia malayi	putative neuropeptide receptor NPR1	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0032	0.405	0.1579
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	neuropeptide F receptor	0.0032	0.405	0.1579
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0032	0.405	0.1579
Brugia malayi	RE15519p	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	Dopamine receptor protein 1	0.0032	0.405	0.1579
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0057	1	1
Giardia lamblia	DINP protein human, muc B family	0.0018	0.0909	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0057	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.003	0.3619	0.3619
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0018	0.0909	0.5
Brugia malayi	AKH receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Mycobacterium ulcerans	DNA polymerase IV	0.0036	0.4953	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	GnHR receptor homolog	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.4953	0.4953
Echinococcus multilocularis	dna polymerase kappa	0.0036	0.4953	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0057	1	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0032	0.405	0.1579
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trichomonas vaginalis	DNA polymerase eta, putative	0.0036	0.4953	0.5
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0032	0.405	0.1579
Brugia malayi	follicle stimulating hormone receptor	0.0032	0.405	0.1579
Brugia malayi	Melatonin receptor type 1A	0.0032	0.405	0.1579
Echinococcus granulosus	dna polymerase kappa	0.0036	0.4953	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Brugia malayi	neuropeptide F receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0032	0.405	0.5
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0057	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Brugia malayi	ORL1-like opioid receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	neuropeptide F receptor	0.0032	0.405	0.1579
Loa Loa (eye worm)	melatonin receptor type 1A	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.4953	0.4953
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Brugia malayi	G-protein coupled receptor	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	Serotonin receptor	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0057	1	1
Onchocerca volvulus		0.0032	0.405	0.5
Brugia malayi	G protein-coupled receptor	0.0032	0.405	0.1579
Brugia malayi	sulfakinin receptor protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0036	0.4953	0.5
Brugia malayi	hypothetical protein	0.0032	0.405	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Onchocerca volvulus		0.0032	0.405	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.4953	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0032	0.405	0.1579
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0057	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0	Compound was assessed for its ability to block a conditioned avoidance response; Dose administered perorally is 20 mg/kg; no significant effect (0-25%block)	ChEMBL.	6105216
Activity (functional)	= 2	Compound was assessed for its ability to produce catalepsy in rats; Dose administered perorally is 50 mg/kg; Group score is 8-15	ChEMBL.	6105216
EDmin (functional)	= 12.5 mg kg-1	Hypothermia in mice after peroral administration	ChEMBL.	6105216
EDmin (functional)	= 12.5 mg kg-1	Hypothermia in mice after peroral administration	ChEMBL.	6105216
LD50 (ADMET)	= 200 mg kg-1	Lethal dose in mice after perorla administration	ChEMBL.	6105216
LD50 (ADMET)	= 200 mg kg-1	Lethal dose in mice after perorla administration	ChEMBL.	6105216

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: CHEMBL170448

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 301649