TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.46 | Formula: C18H23N3OS
H donors: 3 H acceptors: 1 LogP: 2.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@H]1NCc2c(C1)c1ccccc1s2)NC1CCCCC1N
InChi: 1S/C18H23N3OS/c19-13-6-2-3-7-14(13)21-18(22)15-9-12-11-5-1-4-8-16(11)23-17(12)10-20-15/h1,4-5,8,13-15,20H,2-3,6-7,9-10,19H2,(H,21,22)/t13?,14?,15-/m1/s1
InChiKey: JNPLFADFIGKWML-YMAMQOFZSA-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
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0041	0.0816	0.0786
Trypanosoma brucei	hexokinase	0.0085	0.3217	0.3195
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0816	0.0786
Echinococcus multilocularis	hexokinase type 2	0.0085	0.3217	0.2614
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.0816	0.0816
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0072	0.2523	0.1859
Brugia malayi	hexokinase	0.0085	0.3217	0.3217
Leishmania major	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1474	0.1474
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.2087
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0072	0.2523	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0072	0.2523	0.1859
Trypanosoma brucei	trypanothione reductase	0.0208	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0072	0.2523	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0072	0.2523	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0072	0.2523	0.2499
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0072	0.2523	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0068	0.2306	0.2306
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0072	0.2523	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.2499
Trypanosoma cruzi	DNA polymerase eta, putative	0.0068	0.2306	0.228
Echinococcus multilocularis	dna polymerase eta	0.0068	0.2306	0.1622
Echinococcus granulosus	hexokinase	0.0085	0.3217	0.2614
Brugia malayi	Hexokinase family protein	0.0053	0.1481	0.1481
Plasmodium falciparum	hexokinase	0.0085	0.3217	0.3195
Brugia malayi	hexokinase type II	0.0027	0.004	0.004
Trypanosoma brucei	unspecified product	0.0028	0.0115	0.0083
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0053	0.1471	0.1471
Loa Loa (eye worm)	hexokinase type II	0.0085	0.3217	0.3217
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0083
Toxoplasma gondii	NADPH-glutathione reductase	0.0072	0.2523	0.2499
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0072	0.2523	0.1859
Echinococcus granulosus	hexokinase type 2	0.0085	0.3217	0.2614
Leishmania major	trypanothione reductase	0.0208	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0072	0.2523	0.2499
Toxoplasma gondii	thioredoxin reductase	0.0208	1	1
Loa Loa (eye worm)	hexokinase	0.0085	0.3217	0.3217
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Brugia malayi	hypothetical protein	0.0027	0.0033	0.0033
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma cruzi	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0083
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1474	0.1474
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma brucei	hexokinase	0.0085	0.3217	0.3195
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.0816	0.028
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0552	0.0552
Onchocerca volvulus		0.0085	0.3217	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Leishmania major	DNA polymerase eta, putative	0.0068	0.2306	0.228
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Echinococcus multilocularis	hexokinase	0.0085	0.3217	0.2614
Brugia malayi	Thioredoxin reductase	0.0208	1	1
Plasmodium falciparum	glutathione reductase	0.0208	1	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0072	0.2523	0.2499
Entamoeba histolytica	hexokinase 2	0.0085	0.3217	1
Echinococcus granulosus	hexokinase	0.0085	0.3217	0.2614
Trichomonas vaginalis	mercuric reductase, putative	0.0072	0.2523	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.0749	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2306	0.2306
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Plasmodium falciparum	thioredoxin reductase	0.0208	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0072	0.2523	0.2499
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.004
Plasmodium falciparum	thioredoxin reductase	0.0072	0.2523	0.2499
Leishmania major	DNA polymerase eta, putative	0.004	0.0749	0.0719
Toxoplasma gondii	hexokinase	0.0085	0.3217	0.3195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0083
Echinococcus multilocularis	hexokinase	0.0085	0.3217	0.2614
Schistosoma mansoni	DNA polymerase eta	0.0068	0.2306	0.1857
Plasmodium vivax	thioredoxin reductase, putative	0.0208	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0072	0.2523	0.2523
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0816	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0033	0.0033
Plasmodium vivax	glutathione reductase, putative	0.0208	1	1
Echinococcus granulosus	geminin	0.018	0.8469	0.8333
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0072	0.2523	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0208	1	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0072	0.2523	0.2499
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0072	0.2523	0.2499
Mycobacterium tuberculosis	Probable oxidoreductase	0.0072	0.2523	0.1859
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1474	0.1474
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.004	0.0749	0.0719
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma cruzi	hexokinase, putative	0.0085	0.3217	0.3195
Onchocerca volvulus		0.0085	0.3217	1
Echinococcus granulosus	dna polymerase eta	0.0068	0.2306	0.1622
Trypanosoma brucei	unspecified product	0.0028	0.0115	0.0083
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0816	0.0786
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1736	0.1736
Trichomonas vaginalis	glutathione reductase, putative	0.0072	0.2523	1
Plasmodium vivax	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Echinococcus granulosus	hexokinase	0.0085	0.3217	0.2614
Echinococcus multilocularis	geminin	0.018	0.8469	0.8333
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.0816	0.028
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0072	0.2523	0.2499
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.0816	0.0816
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.1859
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0208	1	1
Leishmania major	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Treponema pallidum	hexokinase (hxk)	0.0085	0.3217	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0208	1	1
Entamoeba histolytica	hexokinase 1	0.0085	0.3217	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0072	0.2523	0.2499
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase eta, putative	0.0068	0.2306	0.228
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0552	0.0552
Echinococcus multilocularis	hexokinase	0.0085	0.3217	0.2614
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0072	0.2523	0.5
Loa Loa (eye worm)	glutathione reductase	0.0208	1	1
Loa Loa (eye worm)	hexokinase	0.0053	0.1481	0.1481
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.1859
Schistosoma mansoni	hypothetical protein	0.018	0.8469	0.838
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Brugia malayi	Hexokinase family protein	0.0085	0.3217	0.3217
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0053	0.1471	0.1471
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Schistosoma mansoni	hexokinase	0.0085	0.3217	0.2821
Trypanosoma cruzi	trypanothione reductase, putative	0.0208	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.2499
Trypanosoma brucei	hexokinase, putative	0.0085	0.3217	0.3195
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1474	0.1474
Plasmodium falciparum	glutathione reductase	0.0072	0.2523	0.2499
Onchocerca volvulus		0.0085	0.3217	1
Schistosoma mansoni	hypothetical protein	0.018	0.8469	0.838
Trypanosoma brucei	unspecified product	0.0041	0.0816	0.0786
Leishmania major	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0072	0.2523	1
Loa Loa (eye worm)	hexokinase	0.0085	0.3217	0.3217
Loa Loa (eye worm)	thioredoxin reductase	0.0208	1	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0072	0.2523	0.2499

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0.0000124 %	Measurement of binding affinity by displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus	ChEMBL.	7902439

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 206083