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

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0072	0.2523	1
Schistosoma mansoni	hypothetical protein	0.018	0.8469	0.838
Echinococcus granulosus	hexokinase type 2	0.0085	0.3217	0.2614
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0816	0.0786
Treponema pallidum	hexokinase (hxk)	0.0085	0.3217	1
Brugia malayi	Hexokinase family protein	0.0085	0.3217	0.3217
Loa Loa (eye worm)	hexokinase type II	0.0085	0.3217	0.3217
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma cruzi	trypanothione reductase, putative	0.0072	0.2523	0.2499
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0072	0.2523	0.2499
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0072	0.2523	0.2499
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma brucei	hexokinase	0.0085	0.3217	0.3195
Onchocerca volvulus		0.0085	0.3217	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1474	0.1474
Leishmania major	trypanothione reductase	0.0208	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0072	0.2523	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0208	1	1
Onchocerca volvulus		0.0085	0.3217	1
Trypanosoma cruzi	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma brucei	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.0749	0.0719
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0041	0.0816	0.0786
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.2499
Entamoeba histolytica	hexokinase 2	0.0085	0.3217	1
Plasmodium falciparum	thioredoxin reductase	0.0208	1	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0072	0.2523	0.5
Echinococcus multilocularis	hexokinase	0.0085	0.3217	0.2614
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0072	0.2523	0.2499
Echinococcus multilocularis	dna polymerase eta	0.0068	0.2306	0.1622
Brugia malayi	hypothetical protein	0.0027	0.0033	0.0033
Trichomonas vaginalis	mercuric reductase, putative	0.0072	0.2523	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.004
Echinococcus granulosus	hexokinase	0.0085	0.3217	0.2614
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.004
Echinococcus granulosus	hexokinase	0.0085	0.3217	0.2614
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0072	0.2523	0.5
Echinococcus multilocularis	hexokinase	0.0085	0.3217	0.2614
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Echinococcus granulosus	hexokinase	0.0085	0.3217	0.2614
Trypanosoma brucei	unspecified product	0.0041	0.0816	0.0786
Schistosoma mansoni	hypothetical protein	0.018	0.8469	0.838
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1736	0.1736
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0072	0.2523	0.2499
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.0816	0.028
Echinococcus multilocularis	hexokinase	0.0085	0.3217	0.2614
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.0816	0.028
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1474	0.1474
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0072	0.2523	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0053	0.1471	0.1471
Loa Loa (eye worm)	thioredoxin reductase	0.0208	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0072	0.2523	0.2523
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0816	0.0786
Leishmania major	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0072	0.2523	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.004	0.0749	0.0719
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Toxoplasma gondii	hexokinase	0.0085	0.3217	0.3195
Loa Loa (eye worm)	hexokinase	0.0085	0.3217	0.3217
Plasmodium vivax	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0816	0.0786
Brugia malayi	hexokinase type II	0.0027	0.004	0.004
Loa Loa (eye worm)	glutathione reductase	0.0208	1	1
Trypanosoma cruzi	hexokinase, putative	0.0085	0.3217	0.3195
Echinococcus granulosus	geminin	0.018	0.8469	0.8333
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0072	0.2523	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Mycobacterium tuberculosis	Probable oxidoreductase	0.0072	0.2523	0.1859
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.2087
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1474	0.1474
Entamoeba histolytica	hexokinase 1	0.0085	0.3217	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0072	0.2523	0.2499
Trypanosoma brucei	unspecified product	0.0028	0.0115	0.0083
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0072	0.2523	0.1859
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Toxoplasma gondii	NADPH-glutathione reductase	0.0072	0.2523	0.2499
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0033	0.0033
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0083
Trypanosoma cruzi	trypanothione reductase, putative	0.0208	1	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0072	0.2523	0.2499
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0072	0.2523	0.2499
Loa Loa (eye worm)	hexokinase	0.0053	0.1481	0.1481
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2306	0.2306
Plasmodium vivax	glutathione reductase, putative	0.0208	1	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0053	0.1471	0.1471
Plasmodium falciparum	thioredoxin reductase	0.0072	0.2523	0.2499
Plasmodium falciparum	glutathione reductase	0.0208	1	1
Leishmania major	hexokinase, putative	0.0085	0.3217	0.3195
Trypanosoma brucei	hexokinase	0.0085	0.3217	0.3195
Trypanosoma brucei	trypanothione reductase	0.0208	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1474	0.1474
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.0816	0.0816
Plasmodium falciparum	hexokinase	0.0085	0.3217	0.3195
Leishmania major	DNA polymerase eta, putative	0.004	0.0749	0.0719
Leishmania major	DNA polymerase eta, putative	0.0068	0.2306	0.228
Brugia malayi	Thioredoxin reductase	0.0208	1	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Brugia malayi	Hexokinase family protein	0.0053	0.1481	0.1481
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
Toxoplasma gondii	thioredoxin reductase	0.0208	1	1
Echinococcus multilocularis	geminin	0.018	0.8469	0.8333
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0552	0.0552
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0072	0.2523	0.1859
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0208	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0072	0.2523	0.2499
Trypanosoma brucei	DNA polymerase eta, putative	0.0068	0.2306	0.228
Echinococcus granulosus	dna polymerase eta	0.0068	0.2306	0.1622
Loa Loa (eye worm)	hexokinase	0.0085	0.3217	0.3217
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0816	0.0786
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
Brugia malayi	hexokinase	0.0085	0.3217	0.3217
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.1859
Onchocerca volvulus		0.0085	0.3217	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.0816	0.0816
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0072	0.2523	0.2499
Trichomonas vaginalis	glutathione reductase, putative	0.0072	0.2523	1
Echinococcus multilocularis	hexokinase type 2	0.0085	0.3217	0.2614
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0072	0.2523	0.2499
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0072	0.2523	0.5
Schistosoma mansoni	hexokinase	0.0085	0.3217	0.2821
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0072	0.2523	0.2499
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0072	0.2523	0.2499
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
Plasmodium vivax	thioredoxin reductase, putative	0.0208	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0068	0.2306	0.228
Echinococcus granulosus	thioredoxin glutathione reductase	0.0208	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0552	0.0552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0083
Trypanosoma brucei	unspecified product	0.0028	0.0115	0.0083
Plasmodium falciparum	glutathione reductase	0.0072	0.2523	0.2499
Leishmania major	hexokinase, putative	0.0085	0.3217	0.3195
Schistosoma mansoni	DNA polymerase eta	0.0068	0.2306	0.1857

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