TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.489 | Formula: C20H25FN2OS
H donors: 0 H acceptors: 0 LogP: 4.49 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)SCCCN1CCN(CC1)c1ccc(cc1)F
InChi: 1S/C20H25FN2OS/c1-24-19-7-9-20(10-8-19)25-16-2-11-22-12-14-23(15-13-22)18-5-3-17(21)4-6-18/h3-10H,2,11-16H2,1H3
InChiKey: LWPJSNAYTULHLC-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
Echinococcus granulosus	lipoxygenase domain containing protein	0.0022	0.0036	0.0071
Echinococcus multilocularis	ankyrin repeat protein	0.0309	0.1382	0.2716
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.011	0.0451	0.3423
Plasmodium falciparum	kinesin-5	0.0143	0.0604	0.6034
Mycobacterium ulcerans	thymidylate synthase	0.011	0.0451	0.4554
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0111	0.0433
Trichomonas vaginalis	ribonuclease H1, putative	0.0164	0.0702	1
Entamoeba histolytica	kinesin, putative	0.0143	0.0604	0.5
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0016	0.0073
Onchocerca volvulus		0.0022	0.0036	0.0163
Echinococcus multilocularis	Protein lozenge	0.0061	0.022	0.0433
Schistosoma mansoni	hypothetical protein	0.0615	0.2811	0.633
Toxoplasma gondii	kinesin motor domain-containing protein	0.0143	0.0604	0.569
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0069	0.0313
Echinococcus multilocularis	ribonuclease H1	0.0164	0.0702	0.1379
Echinococcus granulosus	kinesin family 1	0.1101	0.5089	1
Echinococcus granulosus	RUN	0.0022	0.0036	0.0071
Schistosoma mansoni	lipoxygenase	0.0061	0.0218	0.0416
Brugia malayi	thymidylate synthase	0.011	0.0451	0.2042
Brugia malayi	RNase H family protein	0.0164	0.0702	0.3174
Schistosoma mansoni	phosphoglucomutase	0.0164	0.0702	0.1518
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0223	0.0978	1
Brugia malayi	Dihydrofolate reductase	0.0222	0.0972	0.4396
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0067	0.0247	0.0837
Giardia lamblia	Ribonuclease H	0.0164	0.0702	1
Schistosoma mansoni	dihydrofolate reductase	0.0222	0.0972	0.2135
Echinococcus granulosus	lipoxygenase domain containing protein	0.0022	0.0036	0.0071
Echinococcus multilocularis	thymidylate synthase	0.011	0.0451	0.0887
Echinococcus granulosus	sodium:glucose cotransporter	0.0038	0.0111	0.0218
Brugia malayi	RNase H family protein	0.0164	0.0702	0.3174
Echinococcus granulosus	thymidylate synthase	0.011	0.0451	0.0887
Echinococcus granulosus	dihydrofolate reductase	0.0222	0.0972	0.1909
Echinococcus multilocularis	transient receptor potential cation channel	0.0313	0.1398	0.2748
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0223	0.0978	0.0963
Echinococcus granulosus	Polycystic kidney disease protein	0.0022	0.0036	0.0071
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0164	0.0702	0.5
Echinococcus granulosus	ribonuclease H1	0.0164	0.0702	0.1379
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.0247	0.2413
Schistosoma mansoni	sodium/solute symporter	0.0038	0.0111	0.0171
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.0247	0.2413
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0143	0.0604	0.2681
Brugia malayi	hypothetical protein	0.0022	0.0036	0.0163
Onchocerca volvulus		0.0022	0.0036	0.0163
Brugia malayi	hypothetical protein	0.0022	0.0036	0.0163
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0222	0.0972	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0061	0.0218	0.0429
Loa Loa (eye worm)	runx1	0.0061	0.022	0.093
Echinococcus granulosus	solute carrier family 5	0.0038	0.0111	0.0218
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0038	0.0111	0.0218
Echinococcus granulosus	transient receptor potential cation channel	0.0312	0.1397	0.2745
Echinococcus multilocularis	Polycystic kidney disease protein	0.0022	0.0036	0.0071
Schistosoma mansoni	high-affinity choline transporter	0.0038	0.0111	0.0171
Plasmodium vivax	kinesin-5	0.0143	0.0604	0.6034
Trypanosoma brucei	unspecified product	0.0178	0.0767	0.0752
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0022	0.0036	0.0071
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0067	0.0247	0.2398
Trypanosoma brucei	ingi protein (ORF1)	0.0178	0.0767	0.0752
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.011	0.0451	0.0947
Brugia malayi	Doublecortin family protein	0.0022	0.0036	0.0163
Loa Loa (eye worm)	dihydrofolate reductase	0.0222	0.0972	0.4355
Schistosoma mansoni	inositol transporter	0.0038	0.0111	0.0171
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0309	0.1382	0.3072
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0038	0.0111	0.0218
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0016	0.0073
Loa Loa (eye worm)	doublecortin family protein	0.0022	0.0036	0.0091
Brugia malayi	hypothetical protein	0.0486	0.221	1
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0038	0.0111	0.0218
Echinococcus granulosus	ankyrin repeat protein	0.0309	0.1382	0.2716
Echinococcus multilocularis	RUN	0.0022	0.0036	0.0071
Toxoplasma gondii	ribonuclease HI protein	0.0164	0.0702	0.6813
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0069	0.0242
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0223	0.0978	1
Chlamydia trachomatis	dihydrofolate reductase	0.0222	0.0972	0.5
Echinococcus multilocularis	kinesin family 1	0.1101	0.5089	1
Brugia malayi	Kinesin motor domain containing protein	0.0143	0.0604	0.2734
Loa Loa (eye worm)	hypothetical protein	0.0486	0.221	1
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.0683	0.313	0.7059
Loa Loa (eye worm)	thymidylate synthase	0.011	0.0451	0.1983
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.0091
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.0247	0.2413
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0247	0.0485
Schistosoma mansoni	kinesin eg-5	0.0143	0.0604	0.1296
Brugia malayi	hypothetical protein	0.0053	0.018	0.0816
Echinococcus multilocularis	dihydrofolate reductase	0.0222	0.0972	0.1909
Onchocerca volvulus		0.0038	0.0111	0.0503
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0222	0.0972	1
Trypanosoma brucei	hypothetical protein, conserved	0.0178	0.0767	0.0752
Schistosoma mansoni	hypothetical protein	0.0958	0.4419	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0111	0.0433
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0247	0.0481
Schistosoma mansoni	phosphoglucomutase	0.0164	0.0702	0.1518
Schistosoma mansoni	phosphoglucomutase	0.0164	0.0702	0.1518
Trypanosoma brucei	ingi protein (ORF1)	0.0178	0.0767	0.0752
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0683	0.313	0.7059
Echinococcus multilocularis	high affinity choline transporter 1	0.0038	0.0111	0.0218
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0053	0.018	0.1709
Onchocerca volvulus		0.011	0.0451	0.2042
Onchocerca volvulus	Ribonuclease H1 homolog	0.0164	0.0702	0.3174
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0038	0.0111	0.0218
Brugia malayi	dihydrofolate reductase family protein	0.0222	0.0972	0.4396
Loa Loa (eye worm)	hypothetical protein	0.0486	0.221	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0223	0.0978	1
Brugia malayi	Sodium:solute symporter family protein	0.0038	0.0111	0.0503
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0061	0.0218	0.0429
Echinococcus multilocularis	solute carrier family 5	0.0038	0.0111	0.0218
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0223	0.0978	1
Schistosoma mansoni	inositol transporter	0.0038	0.0111	0.0171
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0247	0.0485
Treponema pallidum	ribonuclease H (rnhA)	0.0164	0.0702	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.0247	0.1564
Brugia malayi	RNase H family protein	0.0164	0.0702	0.3174
Schistosoma mansoni	lozenge	0.0061	0.022	0.042
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0178	0.0767	0.0752
Echinococcus granulosus	high affinity choline transporter 1	0.0038	0.0111	0.0218
Trypanosoma cruzi	ribonuclease H1, putative	0.0164	0.0702	0.7128
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0022	0.0036	0.0071
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0247	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.0091
Trypanosoma brucei	ribonuclease H1	0.0164	0.0702	0.0687
Brugia malayi	GH02984p	0.0038	0.0111	0.0503
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0223	0.0978	1
Trypanosoma cruzi	ribonuclease H1, putative	0.0164	0.0702	0.7128
Onchocerca volvulus		0.0486	0.221	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0222	0.0972	1
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0038	0.0111	0.0218
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0038	0.0111	0.0218
Leishmania major	ribonuclease H1, putative	0.0164	0.0702	0.7128

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 17.46 %	Hypotensive activity in anaesthetized cat assessed as blood pressure fall at 2 umol/kg, iv	ChEMBL.	17234413

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 454146