TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.506 | Formula: C18H29N3O3S
H donors: 2 H acceptors: 3 LogP: 2.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C1CCC(CC1)NC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
InChi: 1S/C18H29N3O3S/c1-4-21(5-2)17-12-10-15(11-13-17)19-18(22)14-6-8-16(9-7-14)20-25(3,23)24/h6-9,15,17,20H,4-5,10-13H2,1-3H3,(H,19,22)
InChiKey: NUHVXWASAZRFMO-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
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0099	0.3179	0.2432
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Echinococcus multilocularis	Polycystic kidney disease protein	0.004	0.1029	0.1749
Echinococcus granulosus	lipoxygenase domain containing protein	0.004	0.1029	0.1749
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.4643	0.7894
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	1	1
Toxoplasma gondii	ABC1 family protein	0.0038	0.0988	0.1836
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.4643	0.4878
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.4643	0.7894
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0988	0.0546
Onchocerca volvulus		0.004	0.1029	0.0082
Treponema pallidum	fructose-bisphosphate aldolase	0.0288	1	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0174	0.5881	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0988	0.0546
Trichomonas vaginalis	glutaminase, putative	0.0275	0.9518	0.9466
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.4643	0.4878
Leishmania major	udp-glc 4-epimerase, putative	0.0103	0.3326	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0174	0.5881	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0988	0.0546
Mycobacterium ulcerans	glutaminase	0.0275	0.9518	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.4679	0.4928
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.5979	1
Echinococcus multilocularis	RUN	0.004	0.1029	0.1749
Echinococcus granulosus	Polycystic kidney disease protein	0.004	0.1029	0.1749
Brugia malayi	beta-lactamase	0.0038	0.0988	0.0868
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0988	0.0546
Echinococcus granulosus	RUN	0.004	0.1029	0.1749
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.4643	0.7894
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0099	0.3179	0.334
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0988	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0988	0.0546
Loa Loa (eye worm)	hypothetical protein	0.004	0.1029	0.0592
Schistosoma mansoni	rab6-interacting	0.004	0.1029	0.1081
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.8478	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0288	1	1
Brugia malayi	hypothetical protein	0.0025	0.0495	0.034
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0099	0.3179	1
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0099	0.3179	0.5406
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0988	0.1836
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0988	0.1038
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.014	0.4643	0.4781
Brugia malayi	beta-lactamase family protein	0.0038	0.0988	0.0868
Brugia malayi	hypothetical protein	0.004	0.1029	0.0912
Schistosoma mansoni	lipoxygenase	0.0174	0.5881	0.6179
Onchocerca volvulus		0.004	0.1029	0.0082
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Brugia malayi	N-terminal motif family protein	0.0177	0.5979	0.6211
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0988	0.0546
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0988	0.1679
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0099	0.3179	0.2432
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.4643	0.4878
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Toxoplasma gondii	UDP-glucose 4-epimerase	0.0099	0.3179	1
Schistosoma mansoni	loxhd1	0.004	0.1029	0.1081
Echinococcus multilocularis	lipoxygenase domain containing protein	0.004	0.1029	0.1749
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0988	0.923
Echinococcus multilocularis	lipoxygenase domain containing protein	0.004	0.1029	0.1749
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0099	0.3179	0.2432
Brugia malayi	hypothetical protein	0.004	0.1029	0.0912
Brugia malayi	glutaminase DH11.1	0.0275	0.9518	1
Schistosoma mansoni	polycystin 1-related	0.004	0.1029	0.1081
Brugia malayi	Doublecortin family protein	0.004	0.1029	0.0912
Schistosoma mansoni	rab6-interacting	0.004	0.1029	0.1081
Loa Loa (eye worm)	glutaminase	0.0275	0.9518	1
Schistosoma mansoni	hypothetical protein	0.004	0.1029	0.1081
Leishmania major	hypothetical protein, conserved	0.0038	0.0988	0.1741
Plasmodium falciparum	LCCL domain-containing protein	0.004	0.1029	1
Loa Loa (eye worm)	doublecortin family protein	0.004	0.1029	0.0592
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.014	0.4643	0.4597
Trypanosoma brucei	UDP-galactose 4-epimerase	0.0103	0.3326	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0988	0.1741
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.4643	0.7894
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0988	0.1836
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0988	0.0546
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0099	0.3179	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0988	0.0868
Loa Loa (eye worm)	glutaminase 2	0.0275	0.9518	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.5979	0.6078
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0988	0.1038
Brugia malayi	UDP galactose 4'-epimerase	0.0099	0.3179	0.3214
Loa Loa (eye worm)	hypothetical protein	0.004	0.1029	0.0592
Schistosoma mansoni	lipoxygenase	0.0103	0.3305	0.3473
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.4679	0.4327
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0141	0.4679	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.004	0.1029	0.1749
Echinococcus granulosus	UDP glucose 4 epimerase	0.0099	0.3179	0.5406
Schistosoma mansoni	glutaminase	0.0275	0.9518	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	1	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.004	0.1029	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0988	0.0868
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0099	0.3179	0.2975
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0988	0.1679

Activities

Activity type	Activity value	Assay description	Source	Reference
C20 APD95 (functional)	= 0.4 uM	Concentration required for 20% increase in action potential duration of canine Purkinje fiber (intracellular electrophysiology) in vitro measured at 95% repolarization was reported. Range is between 0.2-0.5	ChEMBL.	3572962
C20 APD95 (functional)	= 1.9 uM	Concentration required for 20% increase in action potential duration of canine Purkinje fiber (intracellular electrophysiology) in vitro measured at 95% repolarization was reported. Range is between 1.8-2.0	ChEMBL.	3572962
C20 APD95 (functional)	= 3 uM	Concentration required for 20% increase in action potential duration of canine Purkinje fiber (intracellular electrophysiology) in vitro measured at 95% repolarization was reported. Range is between 1.6-44	ChEMBL.	3572962
C20 FRP (functional)	= 0.3 uM	Concentration required for 20% increase in the functional refractory period of canine ventricular muscle (extracellular electrophysiology) in vitro was reported. Range is between 0.03-2.1	ChEMBL.	3572962
C20 FRP (functional)	= 3 uM	Concentration required for 20% increase in the functional refractory period of canine ventricular muscle (extracellular electrophysiology) in vitro was reported. Range is between 1.2-150	ChEMBL.	3572962
C20 FRP (functional)	= 40 uM	Concentration required for 20% increase in the functional refractory period of canine ventricular muscle (extracellular electrophysiology) in vitro was reported	ChEMBL.	3572962
Efficacy (functional)	= 3	Efficacy in blocking sustained ventricular tachycardia (rate>250 bpm) elicited by programmed electrical stimulation in anesthetized dogs after iv administration of 1.4 mg/kg; no. of successful exp / total no. of exp = 3/6	ChEMBL.	3572962
Efficacy (functional)	= 3	Efficacy in blocking sustained ventricular tachycardia (rate>250 bpm) elicited by programmed electrical stimulation in anesthetized dogs after iv administration of dose 1.0 mg/kg; no. of successful exp / total no. of exp = 3/4	ChEMBL.	3572962
Efficacy (functional)	= 4	Efficacy in blocking sustained ventricular tachycardia (rate>250 bpm) elicited by programmed electrical stimulation in conscious dogs after iv administration of dose 0.5 mg/kg; no. of successful exp / total no. of exp = 4/4	ChEMBL.	3572962
Efficacy (functional)	= 4	Efficacy in blocking sustained ventricular tachycardia (rate>250 bpm) elicited by programmed electrical stimulation in anesthetized dogs after iv administration of 0.5 mg/kg; no. of successful exp / total no. of exp = 4/4	ChEMBL.	3572962
Efficacy (functional)	= 5	Efficacy in blocking sustained ventricular tachycardia (rate>250 bpm) elicited by programmed electrical stimulation in conscious dogs after iv administration of 1.9 mg/kg; no. of successful exp / total no. of exp = 5/6	ChEMBL.	3572962
Efficacy (functional)	= 5	Efficacy in blocking sustained ventricular tachycardia (rate>250 bpm) elicited by programmed electrical stimulation in conscious dogs after iv administration of 0.8 mg/kg; no. of successful exp / total no. of exp = 5/5	ChEMBL.	3572962

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.

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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 282287