TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.882 | Formula: C16H22ClN3O3S
H donors: 2 H acceptors: 2 LogP: 1.64 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(N)c(cc1C(=O)NC1CCN2C(C1)C[S+](CC2)[O-])Cl
InChi: 1S/C16H22ClN3O3S/c1-23-15-8-14(18)13(17)7-12(15)16(21)19-10-2-3-20-4-5-24(22)9-11(20)6-10/h7-8,10-11H,2-6,9,18H2,1H3,(H,19,21)
InChiKey: FNGQBCZYQPSUTJ-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
Echinococcus granulosus	serine/threonine protein kinase	0.0057	0.0802	0.0802
Entamoeba histolytica	type A flavoprotein, putative	0.0148	0.3341	1
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0148	0.3341	0.3033
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0044	0.0441	0.0441
Schistosoma mansoni	diflavin oxidoreductase	0.0191	0.4567	0.4567
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0044	0.0441	0.0441
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0054	0.0737	0.0737
Mycobacterium tuberculosis	Probable monooxygenase	0.0044	0.0441	0.5
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0054	0.0737	0.0737
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0386	1	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0148	0.3341	0.3033
Toxoplasma gondii	flavodoxin domain-containing protein	0.0191	0.4567	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0148	0.3341	0.3033
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0386	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0238	0.5875	0.5875
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0148	0.3341	0.3341
Brugia malayi	diaphorase	0.0044	0.0441	0.0441
Schistosoma mansoni	cytochrome B5	0.0044	0.0441	0.0441
Echinococcus multilocularis	rac serine:threonine kinase	0.0057	0.0802	0.0802
Mycobacterium tuberculosis	Probable oxidoreductase	0.0044	0.0441	0.5
Loa Loa (eye worm)	hypothetical protein	0.0386	1	1
Echinococcus granulosus	cytochrome b5 reductase 4	0.0044	0.0441	0.0441
Echinococcus multilocularis	nervana 2	0.0054	0.072	0.072
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Echinococcus multilocularis	methionine synthase reductase	0.0238	0.5875	0.5875
Entamoeba histolytica	protein kinase 2, putative	0.0054	0.0737	0.2207
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0386	1	1
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0044	0.0441	0.0441
Trichomonas vaginalis	AGC family protein kinase	0.003	0.0065	0.0065
Plasmodium vivax	hypothetical protein, conserved	0.0148	0.3341	0.3033
Entamoeba histolytica	protein kinase, putative	0.0084	0.1569	0.4698
Toxoplasma gondii	AGC kinase	0.0082	0.1505	0.2578
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Loa Loa (eye worm)	flavodoxin family protein	0.0148	0.3341	0.3341
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0082	0.1505	0.1505
Echinococcus multilocularis	Glutaredoxin protein 5	0.0054	0.072	0.072
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0044	0.0441	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.0057	0.0802	0.0802
Echinococcus granulosus	nervana 2	0.0054	0.072	0.072
Entamoeba histolytica	type A flavoprotein, putative	0.0148	0.3341	1
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Giardia lamblia	Nitric oxide synthase, inducible	0.0342	0.8774	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0054	0.0737	0.0737
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0044	0.0441	0.0441
Onchocerca volvulus		0.0044	0.0441	0.5
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0194	0.4649	0.4649
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0054	0.072	0.072
Trypanosoma cruzi	p450 reductase, putative	0.0386	1	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0386	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0148	0.3341	0.3341
Treponema pallidum	flavodoxin	0.0148	0.3341	1
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0044	0.0441	0.0441
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0386	1	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0054	0.0737	0.0309
Plasmodium falciparum	nitric oxide synthase, putative	0.0386	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0386	1	1
Entamoeba histolytica	protein kinase, putative	0.0082	0.1505	0.4504
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0054	0.0737	0.0309
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0044	0.0441	0.0441
Leishmania major	hypothetical protein, conserved	0.0148	0.3341	0.3033
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0148	0.3341	0.3341
Entamoeba histolytica	protein kinase, putative	0.0084	0.1569	0.4698
Trypanosoma cruzi	Protein kinase B	0.0057	0.0802	0.0377
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0084	0.1569	0.118
Leishmania major	p450 reductase, putative	0.0386	1	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0386	1	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0084	0.1569	0.1569
Loa Loa (eye worm)	diaphorase	0.0044	0.0441	0.0441
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0386	1	1
Trichomonas vaginalis	sulfite reductase, putative	0.0386	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0191	0.4567	1
Chlamydia trachomatis	sulfite reductase	0.0238	0.5875	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0386	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0148	0.3341	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0342	0.8774	0.8774
Plasmodium vivax	flavodoxin domain containing protein	0.0342	0.8774	0.8717
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0057	0.0802	0.24
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0057	0.0802	0.24
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Echinococcus granulosus	Glutaredoxin protein 5	0.0054	0.072	0.072
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0148	0.3341	0.3033
Brugia malayi	Protein kinase domain containing protein	0.0084	0.1569	0.1569
Entamoeba histolytica	type A flavoprotein, putative	0.0148	0.3341	1
Brugia malayi	FAD binding domain containing protein	0.0238	0.5875	0.5875
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0148	0.3341	0.3341
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0054	0.072	0.072
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Giardia lamblia	Kinase, AGC PKA	0.0054	0.0737	0.0355
Echinococcus granulosus	cytochrome b5 reductase 4	0.0044	0.0441	0.0441
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0386	1	1
Mycobacterium tuberculosis	Possible oxygenase	0.0044	0.0441	0.5
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0386	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0238	0.5875	0.5875
Schistosoma mansoni	serine/threonine-protein kinase	0.0057	0.0802	0.0802
Echinococcus granulosus	nervana 2	0.0054	0.072	0.072
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0148	0.3341	0.3033
Leishmania major	cytochrome P450 reductase, putative	0.0342	0.8774	0.8717
Giardia lamblia	Hypothetical protein	0.0342	0.8774	1
Echinococcus granulosus	methionine synthase reductase	0.0238	0.5875	0.5875
Brugia malayi	FAD binding domain containing protein	0.0386	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0386	1	1
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0044	0.0441	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0386	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0057	0.0802	0.0377
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0386	1	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0386	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0084	0.1569	0.1569
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0148	0.3341	0.3033
Brugia malayi	flavodoxin family protein	0.0148	0.3341	0.3341
Entamoeba histolytica	type A flavoprotein, putative	0.0148	0.3341	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0082	0.1505	0.1505
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0386	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0054	0.0737	0.0309
Echinococcus multilocularis	nervana 2	0.0054	0.072	0.072

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Compound was tested for inhibiting apomorphine-induced emesis in dog up to a dose of 10 mg/kg when administered subcutaneously; E - compound found effective	ChEMBL.	No reference
Activity (functional)	= 1 mg kg-1	Prokinetic activity expressed as ability to increase intragastric pressure in rat on subcutaneous administration	ChEMBL.	No reference
Activity (functional)	= 5 mg kg-1	Prokinetic activity expressed as ability to increase intragastric pressure in rat on subcutaneous administration	ChEMBL.	No reference
ED50 (functional)	mg kg-1	Dopamine receptor antagonist activity expressed as ability to inhibit apomorphine-induced climbing behavior in rat on subcutaneous administration; not assessed.	ChEMBL.	No reference
ED50 (functional)	0 mg kg-1	Dopamine receptor antagonist activity expressed as ability to inhibit apomorphine-induced climbing behavior in rat on subcutaneous administration; not assessed.	ChEMBL.	No reference
ED50 (functional)	> 10 mg kg-1	Dopamine receptor antagonist activity expressed as ability to inhibit apomorphine-induced climbing behavior in rat on subcutaneous administration.	ChEMBL.	No reference
ED50 (functional)	> 10 mg kg-1	Dopamine receptor antagonist activity expressed as ability to inhibit apomorphine-induced climbing behavior in rat on subcutaneous administration.	ChEMBL.	No reference

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: CHEMBL26613

Bibliographic References

No literature references available for this target.

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Detailed information for compound 31073