TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.443 | Formula: C18H21N3O3S
H donors: 1 H acceptors: 1 LogP: 1.4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCN1CCN(CC1)C1=Nc2cc(OC)ccc2Oc2c1csc2
InChi: 1S/C18H21N3O3S/c1-23-13-2-3-16-15(10-13)19-18(14-11-25-12-17(14)24-16)21-6-4-20(5-7-21)8-9-22/h2-3,10-12,22H,4-9H2,1H3
InChiKey: JUUIDVCLSMTLSY-UHFFFAOYSA-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
Mycobacterium ulcerans	hypothetical protein	0.0046	0.0072	1
Schistosoma mansoni	hypothetical protein	0.0172	0.0336	0.5076
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0192	0.0191
Echinococcus multilocularis	carbonic anhydrase	0.0121	0.0229	0.045
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.0072	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0004	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0044	0.6071
Onchocerca volvulus		0.0014	0.0004	0.043
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.0048	0.2071
Toxoplasma gondii	propionate-CoA ligase	0.0014	0.0004	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0048	0.0047
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0014	0.0004	0.0151
Entamoeba histolytica	acyl-coA synthetase, putative	0.0046	0.0072	0.1784
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0326	0.0658	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.0072	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0044	0.6071
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0014	0.0004	0.0546
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0014	0.0004	0.0003
Brugia malayi	AMP-binding enzyme family protein	0.0014	0.0004	0.0003
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.0072	0.0175
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.0072	0.1784
Echinococcus multilocularis	Niemann Pick C1 protein	0.0197	0.0387	0.0765
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0014	0.0004	0.0729
Schistosoma mansoni	hypothetical protein	0.0081	0.0146	0.2168
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0072	0.0072
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.0072	0.0175
Echinococcus multilocularis	Niemann Pick C1 protein	0.0281	0.0563	0.1118
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0072	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0048	0.0047
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0326	0.0658	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0229	0.0228
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0084	0.0152	0.0152
Schistosoma mansoni	hypothetical protein	0.0172	0.0336	0.5076
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0326	0.0658	0.1672
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0014	0.0004	0.0003
Brugia malayi	AMP-binding enzyme family protein	0.0014	0.0004	0.0003
Echinococcus granulosus	carbonic anhydrase	0.0121	0.0229	0.326
Toxoplasma gondii	hypothetical protein	0.0121	0.0229	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0004	0.0003
Loa Loa (eye worm)	carbonic anhydrase 3	0.0326	0.0658	0.0657
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0046	0.0072	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.02	0.0393	0.5953
Echinococcus granulosus	carbonic anhydrase	0.0121	0.0229	0.326
Brugia malayi	AMP-binding enzyme family protein	0.0014	0.0004	0.0003
Brugia malayi	AMP-binding enzyme family protein	0.0014	0.0004	0.0003
Echinococcus multilocularis	protein dispatched 1	0.0096	0.0177	0.0346
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0197	0.0387	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0004	0.0546
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0326	0.0658	0.1672
Echinococcus multilocularis	protein patched	0.0084	0.0152	0.0296
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0014	0.0004	0.0003
Schistosoma mansoni	hypothetical protein	0.0121	0.0229	0.344
Plasmodium falciparum	carbonic anhydrase	0.0121	0.0229	1
Onchocerca volvulus		0.0014	0.0004	0.043
Echinococcus multilocularis	sterol regulatory element binding protein	0.0084	0.0152	0.0296
Brugia malayi	CHE-14 protein	0.0084	0.0152	0.0152
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0014	0.0004	0.0546
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0046	0.0072	1
Onchocerca volvulus		0.005	0.0081	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0326	0.0658	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0048	0.0047
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0014	0.0004	0.0151
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1882	0.3914	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0121	0.0229	0.0228
Echinococcus multilocularis	carbonic anhydrase II	0.0326	0.0658	0.1307
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0014	0.0004	0.0546
Onchocerca volvulus		0.0014	0.0004	0.043
Echinococcus granulosus	carbonic anhydrase II	0.0326	0.0658	0.9476
Schistosoma mansoni	carbonic anhydrase	0.0121	0.0229	0.344
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0014	0.0004	0.0546
Onchocerca volvulus		0.0046	0.0072	0.8945
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0152	0.0152
Echinococcus multilocularis	carbonic anhydrase	0.0121	0.0229	0.045
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0326	0.0658	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0048	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0197	0.0387	0.0386
Echinococcus granulosus	tumor protein p63	0.0343	0.0694	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0004	0.0546
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0046	0.0072	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0004	0.0546
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0014	0.0004	0.0151
Brugia malayi	Niemann-Pick C1 protein precursor	0.0197	0.0387	0.0386
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0072	0.0072
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0121	0.0229	0.0228
Echinococcus granulosus	sterol regulatory element binding protein	0.0084	0.0152	0.2146
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0044	0.6071
Leishmania major	carbonic anhydrase-like protein	0.0326	0.0658	0.1672
Echinococcus granulosus	Niemann Pick C1 protein	0.0197	0.0387	0.5549
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0014	0.0004	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0072	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0121	0.0229	0.0228
Echinococcus multilocularis	expressed conserved protein	0.0185	0.0362	0.0715
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.0072	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0229	0.0228
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1882	0.3914	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.0072	0.1784
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0014	0.0004	0.0546
Schistosoma mansoni	hypothetical protein	0.0081	0.0146	0.2168
Schistosoma mansoni	hypothetical protein	0.0081	0.0146	0.2168
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.4791	1	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0046	0.0072	1
Schistosoma mansoni	carbonic anhydrase-related	0.0121	0.0229	0.344
Onchocerca volvulus		0.0014	0.0004	0.043
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0121	0.0229	0.0228
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0152	1
Echinococcus multilocularis	geminin	0.0172	0.0336	0.0663
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1882	0.3914	1
Schistosoma mansoni	patched 1	0.0084	0.0152	0.2265
Echinococcus multilocularis	tumor protein p63	0.0343	0.0694	0.1379
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0048	0.0047
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0121	0.0229	0.0228
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0014	0.0004	0.0546
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.2405	0.5007	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0326	0.0658	0.1672
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0014	0.0004	0.0003
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0044	0.6071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0072	1
Echinococcus granulosus	Protein patched homolog 1	0.0084	0.0152	0.2146
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0048	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.0048	0.6421
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.0048	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0072	0.0072
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0046	0.0072	1
Schistosoma mansoni	hypothetical protein	0.0081	0.0146	0.2168
Loa Loa (eye worm)	hypothetical protein	0.4791	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0121	0.0229	0.344
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0229	0.0228
Loa Loa (eye worm)	oxidoreductase	0.0014	0.0004	0.0003
Loa Loa (eye worm)	hypothetical protein	0.005	0.0081	0.008
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0081	0.1174
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0046	0.0072	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0281	0.0563	0.8106
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0121	0.0229	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0072	0.0072
Echinococcus granulosus	expressed conserved protein	0.0185	0.0362	0.5187
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0326	0.0658	0.0657
Echinococcus granulosus	geminin	0.0172	0.0336	0.481
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0004	0.0003
Leishmania major	malonyl-coa decarboxylase-like protein	0.1882	0.3914	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0048	0.6617
Echinococcus granulosus	carbonic anhydrase	0.0121	0.0229	0.326
Echinococcus multilocularis	carbonic anhydrase	0.0121	0.0229	0.045
Schistosoma mansoni	carbonic anhydrase-related	0.0121	0.0229	0.344

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	mg kg-1	Compound was tested for the neuroleptic activity as measured by it's antagonism of d-amphetamine induced lethality in grouped mice(GAL) when administered perorally; Inactive	ChEMBL.	6110781
ED50 (functional)	0 mg kg-1	Compound was tested for the neuroleptic activity as measured by it's antagonism of d-amphetamine induced lethality in grouped mice(GAL) when administered perorally; Inactive	ChEMBL.	6110781
MDD50 (functional)	0 mg kg-1	Dose of the compound causing 50% reduction of motor activity in rats was measured when administered perorally; Not tested	ChEMBL.	6110781
MED (functional)	mg kg-1	Inhibition of tetrabenazine induced depression in mice was following p.o. administration; Inactive.	ChEMBL.	6110781
MED (functional)	NA 0 mg kg-1	Inhibition of tetrabenazine induced depression in mice was following p.o. administration; Inactive.	ChEMBL.	6110781

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

ChEMBL: CHEMBL290844

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 59226