TDR Targets

Basic information

Technical information

TDR Targets ID: 45265
Name: N-[4-[[amino(thiophen-2-yl)methylidene]amino] phenyl]-5-(dithiolan-3-yl)pentanamide
MW: 405.6 | Formula: C19H23N3OS3
H donors: 2 H acceptors: 1 LogP: 3.92 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)NC(=N)c1cccs1)CCCCC1SSCC1
InChi: 1S/C19H23N3OS3/c20-19(17-5-3-12-24-17)22-15-9-7-14(8-10-15)21-18(23)6-2-1-4-16-11-13-25-26-16/h3,5,7-10,12,16H,1-2,4,6,11,13H2,(H2,20,22)(H,21,23)
InChiKey: IUYKAULZHGYWQM-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

N-[4-[[amino(2-thienyl)methylene]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
N-[4-[[amino(2-thienyl)methylene]amino]phenyl]-5-(3-dithiolanyl)pentanamide
N-[4-[[azanyl(thiophen-2-yl)methylidene]amino]phenyl]-5-(1,2-dithiolan-3-yl)pentanamide
N-[4-[[amino(2-thienyl)methylene]amino]phenyl]-5-(dithiolan-3-yl)valeramide
N-[4-[(amino-thiophen-2-ylmethylidene)amino]phenyl]-5-(dithiolan-3-yl)pentanamide
N-[4-[[amino-(2-thienyl)methylene]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
N-[4-[[amino-(2-thienyl)methylene]amino]phenyl]-5-(3-dithiolanyl)pentanamide
N-[4-[[amino-(2-thienyl)methylene]amino]phenyl]-5-(dithiolan-3-yl)valeramide
N-[4-[(amino-thiophen-2-yl-methylidene)amino]phenyl]-5-(1,2-dithiolan-3-yl)pentanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nitric oxide synthase 1 (neuronal)	Starlite/ChEMBL	References

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
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0014	0.046	0.046
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0014	0.046	0.046
Schistosoma mansoni	opsin-like receptor	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0027	1	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0014	0.046	0.046
Plasmodium falciparum	nitric oxide synthase, putative	0.0027	1	0.5
Schistosoma mansoni	neuropeptide receptor	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Leishmania major	p450 reductase, putative	0.0027	1	1
Schistosoma mansoni	histamine h1 receptor	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	neuropeptide receptor	0.0014	0.046	0.046
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0014	0.046	0.046
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0014	0.046	0.046
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0027	1	1
Onchocerca volvulus		0.0014	0.046	0.5
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0027	1	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0014	0.046	0.5
Schistosoma mansoni	hypothetical protein	0.0014	0.046	0.046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Schistosoma mansoni	biogenic amine receptor	0.0014	0.046	0.046
Schistosoma mansoni	amine GPCR	0.0014	0.046	0.046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	biogenic amine receptor	0.0014	0.046	0.046
Schistosoma mansoni	neuropeptide receptor	0.0014	0.046	0.046
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0014	0.046	0.046
Echinococcus granulosus	methionine synthase reductase	0.0017	0.2291	0.192
Schistosoma mansoni	myosin xvIII	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0014	0.046	0.046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Schistosoma mansoni	amine GPCR	0.0014	0.046	0.046
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0027	1	1
Schistosoma mansoni	hypothetical protein	0.0014	0.046	0.046
Brugia malayi	FAD binding domain containing protein	0.0017	0.2291	0.192
Onchocerca volvulus		0.0014	0.046	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0014	0.046	0.5
Schistosoma mansoni	amine GPCR	0.0014	0.046	0.046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Schistosoma mansoni	hypothetical protein	0.0014	0.046	0.046
Schistosoma mansoni	amine GPCR	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0017	0.2291	0.2291
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	adenoreceptor	0.0014	0.046	0.046
Trypanosoma cruzi	p450 reductase, putative	0.0027	1	0.5
Schistosoma mansoni	hypothetical protein	0.0014	0.046	0.046
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0027	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0027	1	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0014	0.046	0.046
Chlamydia trachomatis	sulfite reductase	0.0017	0.2291	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0024	0.7709	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0014	0.046	0.046
Schistosoma mansoni	amine GPCR	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0014	0.046	0.046
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0014	0.046	0.046
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0027	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	1	1
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0014	0.046	0.046
Schistosoma mansoni	neuropeptide F-like receptor	0.0014	0.046	0.046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0027	1	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0014	0.046	0.046
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0027	1	0.5
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0027	1	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0014	0.046	0.046
Brugia malayi	FAD binding domain containing protein	0.0027	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	1	0.5
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0014	0.046	0.046
Schistosoma mansoni	opsin-like receptor	0.0014	0.046	0.046
Trichomonas vaginalis	sulfite reductase, putative	0.0027	1	1
Schistosoma mansoni	opsin-like receptor	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Onchocerca volvulus		0.0014	0.046	0.5
Giardia lamblia	Hypothetical protein	0.0024	0.7709	0.5
Onchocerca volvulus		0.0014	0.046	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0017	0.2291	0.192
Schistosoma mansoni	cytochrome P450 reductase	0.0027	1	1
Schistosoma mansoni	growth hormone secretagogue receptor	0.0014	0.046	0.046
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0027	1	0.5
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0027	1	1
Echinococcus multilocularis	methionine synthase reductase	0.0017	0.2291	0.192
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0027	1	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0014	0.046	0.046
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	biogenic amine receptor	0.0014	0.046	0.046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0014	0.046	0.046
Schistosoma mansoni	neuropeptide receptor	0.0014	0.046	0.046
Onchocerca volvulus		0.0014	0.046	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0014	0.046	0.046
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 46.9 uM	Ability of the compound for prevention of GSH depletion was measured in mouse	ChEMBL.	12031315
EC50 (functional)	= 46.9 uM	Ability of the compound for prevention of GSH depletion was measured in mouse	ChEMBL.	12031315
IC50 (binding)	= 3.5 uM	In vitro inhibition concentration of the compound was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]-L-arginine into [3H]-L-citrulline	ChEMBL.	12031315
IC50 (binding)	= 3.5 uM	In vitro inhibition concentration of the compound was evaluated on the effect of conversion by Nitric Oxide synthase of [3H]-L-arginine into [3H]-L-citrulline	ChEMBL.	12031315
IC50 (functional)	= 11.1 uM	Neuroprotective effect was measured by its ability to protect mouse hippocampal neuronal HT-22 cell lines from oxidative stress caused by glutamate	ChEMBL.	12031315
IC50 (functional)	= 11.1 uM	Neuroprotective effect was measured by its ability to protect mouse hippocampal neuronal HT-22 cell lines from oxidative stress caused by glutamate	ChEMBL.	12031315

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12031315

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: CHEMBL32450
PubChem: 9931138

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 45265